Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 20 (2023)

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Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 20 (2023)

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Research Articles

Article
Machine learning methods applied for the prediction of biological activities of triple reuptake inhibitors
Gustavo Henrique Marques Sousa, Renan Augusto Gomes, Eliseu Ortega de Oliveira & Gustavo Henrique Goulart Trossini
Pages: 10277-10286
Published online: 22 Dec 2022
AbstractforMachine learning methods applied for the prediction of biological activities of triple reuptake inhibitors | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 198 Views
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Article
Investigation on the molecular, electronic and spectroscopic properties of rosmarinic acid: an intuition from an experimental and computational perspective
Ededet A. Eno, Chun-Ru Cheng, Hitler Louis, Terkumbur E. Gber, Wilfred Emori, Ima-abasi T. Ita, Tomsmith O. Unimke, Liu Ling, Stephen A. Adalikwu, Ernest C. Agwamba & Adedapo S. Adeyinka
Pages: 10287-10301
Published online: 22 Dec 2022
AbstractforInvestigation on the molecular, electronic and spectroscopic properties of rosmarinic acid: an intuition from an experimental and computational perspective | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 165 Views
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Article
New insights on the binding of butyl-paraben to trypsin: experimental and computational approaches
Elham Sadat Mostafavi, Ahmad Asoodeh & Jamshidkhan Chamani
Pages: 10302-10314
Published online: 12 Dec 2022
AbstractforNew insights on the binding of butyl-paraben to trypsin: experimental and computational approaches | Full Text | References | PDF (2.3 MB) | EPUB
  • 177 Views
  • 3 CrossRef citations
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Article
Bioflavonoids ameliorate crowding induced hemoglobin aggregation: a spectroscopic and molecular docking approach
Gufran Ahmed Siddiqui & Aabgeena Naeem
Pages: 10315-10325
Published online: 15 Dec 2022
AbstractforBioflavonoids ameliorate crowding induced hemoglobin aggregation: a spectroscopic and molecular docking approach | Full Text | References | PDF (1.7 MB) | EPUB
  • 131 Views
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Article
In vitro and computational studies of the β-lactamase inhibition and β-lactam potentiating properties of plant secondary metabolites
Bhani Kongkham, Ajay Yadav, Monu Dinesh Ojha, Duraivadivel Prabakaran & Hariprasad P.
Pages: 10326-10346
Published online: 12 Dec 2022
AbstractforIn vitro and computational studies of the β-lactamase inhibition and β-lactam potentiating properties of plant secondary metabolites | Full Text | References | PDF (5.3 MB) | EPUB | Supplemental
  • 469 Views
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Article
In silico identification and characterization of potential druggable targets among hypothetical proteins of Leptospira interrogans serovar Copenhageni: a comprehensive bioinformatics approach
Quratulain Siddiqui, Mohd Shukuri Mohd Ali, Adam Thean Chor Leow, Siti Nurbaya Oslan & Fairolniza Mohd Shariff
Pages: 10347-10367
Published online: 12 Dec 2022
AbstractforIn silico identification and characterization of potential druggable targets among hypothetical proteins of Leptospira interrogans serovar Copenhageni: a comprehensive bioinformatics approach | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 226 Views
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Article
Rotations of F-ATPase and V-ATPase analyzed by a torque approach
Kulpavee Jitapunkul, Yanling Zhao, Luckhana Lawtrakul, Michel A. Van Hove & Ruiqin Zhang
Pages: 10368-10376
Published online: 10 Dec 2022
AbstractforRotations of F-ATPase and V-ATPase analyzed by a torque approach | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 193 Views
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Article
Repurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamics
Talia Serseg, Abderahmane Linani, Khedidja Benarous & Souraya Goumri-Said
Pages: 10377-10387
Published online: 21 Dec 2022
AbstractforRepurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamics | Full Text | References | PDF (1.7 MB) | EPUB
  • 178 Views
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Article
Molecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase
Babatomiwa Kikiowo, Iqrar Ahmad, Adebowale A. Alade, Taiwo T. Ijatuyi, Opeyemi Iwaloye & Harun M. Patel
Pages: 10388-10395
Published online: 16 Dec 2022
AbstractforMolecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase | Full Text | References | PDF (1.1 MB) | EPUB | Supplemental
  • 484 Views
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Article
Dynamics and binding affinity of nucleoside and non-nucleoside inhibitors with RdRp of SARS-CoV-2: a molecular screening, docking, and molecular dynamics simulation study
Archana Chinnamadhu, Jaganathan Ramakrishnan, Suganya Suresh, Prakash Ramadurai & Kumaradhas Poomani
Pages: 10396-10410
Published online: 12 Dec 2022
AbstractforDynamics and binding affinity of nucleoside and non-nucleoside inhibitors with RdRp of SARS-CoV-2: a molecular screening, docking, and molecular dynamics simulation study | Full Text | References | PDF (2.3 MB) | EPUB
  • 217 Views
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Article
Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate
Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, Prabuddha Bhattacharya, Akram Ali, Himanshu Arora, Nazia Siddiqui & Saleem Javed
Pages: 10411-10429
Published online: 21 Feb 2023
AbstractforExploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 238 Views
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Article
Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine
Neha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, S. Muthu, Himanshu Arora, Nazia Siddiqui & Saleem Javed
Pages: 10430-10449
Published online: 23 Dec 2022
AbstractforEvaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 182 Views
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Article
Structure elucidation of Staphylococcus capitis lipase. Molecular dynamics simulations to investigate the effects of calcium and zinc ions on the structural stability
Fatma Rmili, Fakher Frikha, Mohamed Chamkha, Adel Sayari & Ahmed Fendri
Pages: 10450-10462
Published online: 22 Dec 2022
AbstractforStructure elucidation of Staphylococcus capitis lipase. Molecular dynamics simulations to investigate the effects of calcium and zinc ions on the structural stability | Full Text | References | PDF (3.1 MB) | EPUB
  • 95 Views
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Article
Prioritization of bioactive compounds envisaging yohimbine as a multi targeted anticancer agent: insight from molecular docking and molecular dynamics simulation
Nasimudeen R. Jabir, Md Tabish Rehman, Mohamed F. AlAjmi, Bakrudeen Ali Ahmed & Shams Tabrez
Pages: 10463-10477
Published online: 19 Dec 2022
AbstractforPrioritization of bioactive compounds envisaging yohimbine as a multi targeted anticancer agent: insight from molecular docking and molecular dynamics simulation | Full Text | References | PDF (1.7 MB) | EPUB
  • 145 Views
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Article
Bioactive compounds from Pandanous fascicularis as potential therapeutic candidate to tackle hepatitis a inhibition: Docking and molecular dynamics simulation study
Maheswata Moharana, Subrat Kumar Pattanayak & Fahmida Khan
Pages: 10478-10494
Published online: 21 Dec 2022
AbstractforBioactive compounds from Pandanous fascicularis as potential therapeutic candidate to tackle hepatitis a inhibition: Docking and molecular dynamics simulation study | Full Text | References | PDF (2.7 MB) | EPUB
  • 210 Views
  • 5 CrossRef citations
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Article
Potential inhibitors of FemC to combat Staphylococcus aureus: virtual screening, molecular docking, dynamics simulation, and MM-PBSA analysis
Ravi Rathi
Pages: 10495-10506
Published online: 16 Dec 2022
AbstractforPotential inhibitors of FemC to combat Staphylococcus aureus: virtual screening, molecular docking, dynamics simulation, and MM-PBSA analysis | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 159 Views
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Article
Conjoint hepatobiliary-enterohepatic cycles for amyloid excretion and enhancing its drug-induced clearance: a systems biology approach to Alzheimer’s disease
Anindita Bhattacharjee & Prasun K. Roy
Pages: 10507-10524
Published online: 12 Dec 2022
AbstractforConjoint hepatobiliary-enterohepatic cycles for amyloid excretion and enhancing its drug-induced clearance: a systems biology approach to Alzheimer’s disease | Full Text | References | PDF (5.4 MB) | EPUB | Supplemental
  • 227 Views
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Article
Development of a novel circular mRNA vaccine of six protein combinations against Staphylococcus aureus
Fei Zhu, Shiyang Ma, Haicheng Wen, Mingjun Rao, Peipei Zhang, Wenzhong Peng, Yanhui Cui, Hang Yang, Caixia Tan, Jie Chen & Pinhua Pan
Pages: 10525-10545
Published online: 19 Dec 2022
AbstractforDevelopment of a novel circular mRNA vaccine of six protein combinations against Staphylococcus aureus | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 673 Views
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Article
Absolute binding free energies of the antiviral peptide ATN-161 with protein targets of SARS-CoV-2
Rudielson Santos Silva, Lucas Miguel Pereira Souza, Rayla Kelly Magalhães Costa, Felipe Rodrigues Souza & André Silva Pimentel
Pages: 10546-10557
Published online: 07 Dec 2022
AbstractforAbsolute binding free energies of the antiviral peptide ATN-161 with protein targets of SARS-CoV-2 | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 192 Views
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Article
Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy
Md. Imtaiyaz Hassan, Darakshan Anjum, Taj Mohammad, Manzar Alam, Mohd Shahnawaz Khan, Moyad Shahwan, Anas Shamsi & Dharmendra Kumar Yadav
Pages: 10558-10568
Published online: 10 Dec 2022
AbstractforIntegrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy | Full Text | References | PDF (1.6 MB) | EPUB
  • 262 Views
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Article
Identification of novel natural product inhibitors of BRD4 using high throughput virtual screening and MD simulation
Soumen Barman, Snehasudha Subhadarsini Sahoo, Jyotirmayee Padhan & Babu Sudhamalla
Pages: 10569-10581
Published online: 16 Dec 2022
AbstractforIdentification of novel natural product inhibitors of BRD4 using high throughput virtual screening and MD simulation | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 237 Views
  • 1 CrossRef citations
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Article
Theoretical study of structures and charge distributions of 2-, 3- and 6-hydroxypropyl-β-cyclodextrin with different degrees of substitution
Elena Alvira
Pages: 10582-10590
Published online: 16 Dec 2022
AbstractforTheoretical study of structures and charge distributions of 2-, 3- and 6-hydroxypropyl-β-cyclodextrin with different degrees of substitution | Full Text | References | PDF (1.6 MB) | EPUB
  • 90 Views
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Article
On network construction and module detection for molecular graph of titanium dioxide
Muhammad Kamran Siddiqui, Sana Javed, Sadia Khalid, Naima Amin & Mazhar Hussain
Pages: 10591-10603
Published online: 15 Dec 2022
AbstractforOn network construction and module detection for molecular graph of titanium dioxide | Full Text | References | PDF (2.2 MB) | EPUB
  • 190 Views
  • 2 CrossRef citations
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Article
Dual aromatase-steroid sulfatase inhibitors (DASI's) for the treatment of breast cancer: a structure guided ligand based designing approach
Yogesh Singh, Shalini Jaswal, Satwinder Singh, Sant Kumar Verma & Suresh Thareja
Pages: 10604-10626
Published online: 12 Dec 2022
AbstractforDual aromatase-steroid sulfatase inhibitors (DASI's) for the treatment of breast cancer: a structure guided ligand based designing approach | Full Text | References | PDF (4.4 MB) | EPUB
  • 128 Views
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Article
Pharmacoinformatic screening of phytoconstituent and evaluation of its anti-PDAC effect using in vitro studies
Shruti Gupta, Hemanth Naick Banavath & Kiran Kumar Tejavath
Pages: 10627-10641
Published online: 12 Dec 2022
AbstractforPharmacoinformatic screening of phytoconstituent and evaluation of its anti-PDAC effect using in vitro studies | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 168 Views
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Article
Inhibitory effect of gallic acid from Thunbergia mysorensis against α-glucosidase, α-amylase, aldose reductase and their interaction: Inhibition kinetics and molecular simulations
N. R. Kokila, B. Mahesh, Ramith Ramu, K. Mruthunjaya, B. K. Bettadaiah & Harishkumar Madhyastha
Pages: 10642-10658
Published online: 19 Dec 2022
AbstractforInhibitory effect of gallic acid from Thunbergia mysorensis against α-glucosidase, α-amylase, aldose reductase and their interaction: Inhibition kinetics and molecular simulations | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 352 Views
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Article
Avanafil mediated dual inhibition of IKKβ and TNFR1 in an experimental paradigm of Alzheimer’s disease: in silico and in vivo approach
Prasada Chowdari Gurram, Sairaj Satarker, Gautam Kumar, Farmiza Begum, Chetan Mehta, Usha Nayak, Jayesh Mudgal, Devinder Arora & Madhavan Nampoothiri
Pages: 10659-10677
Published online: 19 Dec 2022
AbstractforAvanafil mediated dual inhibition of IKKβ and TNFR1 in an experimental paradigm of Alzheimer’s disease: in silico and in vivo approach | Full Text | References | PDF (3.1 MB) | EPUB
  • 413 Views
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Article
Pharmacophore modelling-based drug repurposing approaches for monkeypox therapeutics
V. Alagarsamy, P. Shyam Sundar, V. Raja Solomon, B. Narendhar, M. T. Sulthana, Kotha Rohitha, Sangeeta Dhanwar, A. Dharshini Aishwarya & S. Murugesan
Pages: 10678-10689
Published online: 11 Mar 2023
AbstractforPharmacophore modelling-based drug repurposing approaches for monkeypox therapeutics | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 268 Views
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Article
Temperature-dependent dielectric relaxation and hydrophobicity of aqueous alanine using time domain reflectometry
Suad Alwaleedy, Saeed Mohemmed, Ravi Karale, Komal Kabara, Ashok Kumbharkhane, Bunty Roy & Arvind Sarode
Pages: 10690-10701
Published online: 23 Dec 2022
AbstractforTemperature-dependent dielectric relaxation and hydrophobicity of aqueous alanine using time domain reflectometry | Full Text | References | PDF (2.2 MB) | EPUB
  • 101 Views
  • 6 CrossRef citations
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Article
Molecular spectroscopic and docking analysis of the interaction of fluorescent thiadicarbocyanine dye with biomolecule bovine serum albumin
Umesha Katrahalli, Govindaswamy Shanker, Debnath Pal & Manjunatha Devagondanahalli Hadagali
Pages: 10702-10712
Published online: 22 Dec 2022
AbstractforMolecular spectroscopic and docking analysis of the interaction of fluorescent thiadicarbocyanine dye with biomolecule bovine serum albumin | Full Text | References | PDF (1.6 MB) | EPUB
  • 118 Views
  • 1 CrossRef citations
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Article
In silico study revealed the inhibitory activity of selected phytomolecules of C. rotundus against VacA implicated in gastric ulcer
Halimat Atanda, Toheeb Adewale Balogun, Mohammed M. Alshehri, Gustavo Olivos-Ramirez, Julissa Vilca-Quispe, Manuel Chenet-Zuta, Reyna Cárdenas-Cárdenas, Henry Delgado Wong, Georcki Ropón-Palacios & Haruna Isiyaku Umar
Pages: 10713-10724
Published online: 26 Dec 2022
AbstractforIn silico study revealed the inhibitory activity of selected phytomolecules of C. rotundus against VacA implicated in gastric ulcer | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 332 Views
  • 2 CrossRef citations
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Article
In silico target specific design of potential quinazoline-based anti-NSCLC agents
Elaheh Mohammadnejadi & Nima Razzaghi-Asl
Pages: 10725-10736
Published online: 24 Feb 2023
AbstractforIn silico target specific design of potential quinazoline-based anti-NSCLC agents | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 112 Views
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Article
A comparative analysis of daunorubicin and its metabolite daunorubicinol interaction with apoptotic and drug resistance proteins using in silico approach
Ajit Kumar Rai & Neeraj Kumar Satija
Pages: 10737-10749
Published online: 12 Mar 2023
AbstractforA comparative analysis of daunorubicin and its metabolite daunorubicinol interaction with apoptotic and drug resistance proteins using in silico approach | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 156 Views
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Article
One enzyme, many faces: urease is also canatoxin
Carlo Frederico Moro, Fábio C. S. Nogueira, Carlos Gabriel Moreira Almeida, Rafael Real-Guerra, Pedro Ferrari Dalberto, Cristiano V. Bizarro, Rodrigo Ligabue-Braun & Celia R. Carlini
Pages: 10750-10761
Published online: 22 Dec 2022
AbstractforOne enzyme, many faces: urease is also canatoxin | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 237 Views
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Article
Structural plasticity of omicron BA.5 and BA.2.75 for enhanced ACE-dependent entry into cells
Junqi Lin, Farwa Anjum Huma, Aiza Irfan, Syed Shujait Ali, Yasir Waheed, Anwar Mohammad, Muhammad Munir, Abbas Khan & Dong-Qing Wei
Pages: 10762-10773
Published online: 21 Dec 2022
AbstractforStructural plasticity of omicron BA.5 and BA.2.75 for enhanced ACE-dependent entry into cells | Full Text | References | PDF (2.2 MB) | EPUB
  • 225 Views
  • 1 CrossRef citations
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Article
Exploring the binding capacity of lactic acid bacteria derived bacteriocins against RBD of SARS-CoV-2 Omicron variant by molecular simulations
Ismail Erol, Seyfullah Enes Kotil, Fatih Ortakci & Serdar Durdagi
Pages: 10774-10784
Published online: 02 Jan 2023
AbstractforExploring the binding capacity of lactic acid bacteria derived bacteriocins against RBD of SARS-CoV-2 Omicron variant by molecular simulations | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
  • 444 Views
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Article
Identification of potential death-associated protein kinase-1 (DAPK1) inhibitors by an integrated ligand-based and structure-based computational drug design approach
Powsali Ghosh, Ravi Singh, Ankit Ganeshpurkar, Rayala Swetha, Devendra Kumar, Sushil Kumar Singh & Ashok Kumar
Pages: 10785-10797
Published online: 28 Dec 2022
AbstractforIdentification of potential death-associated protein kinase-1 (DAPK1) inhibitors by an integrated ligand-based and structure-based computational drug design approach | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 258 Views
  • 3 CrossRef citations
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Article
Design of new chemical entities targeting both native and H275Y mutant influenza a virus by deep reinforcement learning
Mher Matevosyan, Vardan Harutyunyan, Narek Abelyan, Hamlet Khachatryan, Irina Tirosyan, Yeva Gabrielyan, Valter Sahakyan, Smbat Gevorgyan, Vahram Arakelov, Grigor Arakelov & Hovakim Zakaryan
Pages: 10798-10812
Published online: 21 Dec 2022
AbstractforDesign of new chemical entities targeting both native and H275Y mutant influenza a virus by deep reinforcement learning | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 268 Views
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Article
Design, synthesis, characterizing and DFT calculations of a binary CT complex co-crystal of bioactive moieties in different polar solvents to investigate its pharmacological activity
Maidul Islam, Ishaat M. Khan, Sonam Shakya & Nisat Alam
Pages: 10813-10829
Published online: 29 Dec 2022
AbstractforDesign, synthesis, characterizing and DFT calculations of a binary CT complex co-crystal of bioactive moieties in different polar solvents to investigate its pharmacological activity | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 181 Views
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Article
A comprehensive computer simulation insight into inhibitory mechanisms of EGCG and NQTrp ligands on amyloid-beta assemblies as the Alzheimer’s disease insignia
Hamed Zahraee, Seyed Shahriar Arab, Zahra Khoshbin & Mohammad Reza Bozorgmehr
Pages: 10830-10839
Published online: 28 Dec 2022
AbstractforA comprehensive computer simulation insight into inhibitory mechanisms of EGCG and NQTrp ligands on amyloid-beta assemblies as the Alzheimer’s disease insignia | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 147 Views
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Article
Exploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of Zingiber species
Ananya Nayak, Ayushman Gadnayak, Khirabdhi Tanaya Dash, Sudipta Jena, Asit Ray, Sanghamitra Nayak & Ambika Sahoo
Pages: 10840-10850
Published online: 28 Dec 2022
AbstractforExploring molecular docking with MM-GBSA and molecular dynamics simulation to predict potent inhibitors of cyclooxygenase (COX-2) enzyme from terpenoid-based active principles of Zingiber species | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 339 Views
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Article
Interaction models between peptide substrate and Alphavirus Protease nsP2 of Chikungunya and Mayaro and implications to the mechanism of action
Jônatas Cunha Barbosa Lima & João Alexandre Ribeiro Gonçalves Barbosa
Pages: 10851-10858
Published online: 23 Dec 2022
AbstractforInteraction models between peptide substrate and Alphavirus Protease nsP2 of Chikungunya and Mayaro and implications to the mechanism of action | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 192 Views
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Article
Vaccinomics to design a multi-epitope-based vaccine against monkeypox virus using surface-associated proteins
Saifullah Khan, Muhammad Irfan, Alaa R. Hameed, Asad Ullah, Syed Ainul Abideen, Sajjad Ahmad, Mahboob Ul Haq, Youness El Bakri, Alhanouf I. Al-Harbi, Mahwish Ali & Abdul Haleem
Pages: 10859-10868
Published online: 19 Dec 2022
AbstractforVaccinomics to design a multi-epitope-based vaccine against monkeypox virus using surface-associated proteins | Full Text | References | PDF (1.4 MB) | EPUB
  • 588 Views
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Article
Molecular insights into the in silico discovery of corilagin from Terminalia chebula as a potential dual inhibitor of SARS-CoV-2 structural proteins
Sushma Pradeep, Shashank M Patil, Chandan Dharmashekara, Anisha Jain, Ramith Ramu, Prithvi S Shirahatti, Subhankar P Mandal, Pruthvish Reddy, Chandrashekar Srinivasa, Sharanagouda S Patil, Joaqúın Ortega-Castro, Juan Frau, Norma Flores-Holgúın, Chandan Shivamallu, Shiva Prasad Kollur & Daniel Glossman-Mitnik
Pages: 10869-10884
Published online: 28 Dec 2022
AbstractforMolecular insights into the in silico discovery of corilagin from Terminalia chebula as a potential dual inhibitor of SARS-CoV-2 structural proteins | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 161 Views
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Article
Design, synthesis, biological evaluation and molecular docking of cyclic biguanidine compounds as cholinesterase inhibitors
Ozge Gungor & Muhammet Kose
Pages: 10885-10899
Published online: 20 Dec 2022
AbstractforDesign, synthesis, biological evaluation and molecular docking of cyclic biguanidine compounds as cholinesterase inhibitors | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 190 Views
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Article
Exploration of the potential neuroprotective compounds targeting GluN1-GluN2B NMDA receptors
Meixi He, Yi Wang, Xiaozhe Zhang & Lihua Zhang
Pages: 10900-10908
Published online: 02 Jan 2023
AbstractforExploration of the potential neuroprotective compounds targeting GluN1-GluN2B NMDA receptors | Full Text | References | PDF (1.1 MB) | EPUB | Supplemental
  • 98 Views
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Article
In silico selection of aptamers for bacterial toxins detection
Alejandro Escamilla-Gutiérrez, María Guadalupe Córdova-Espinoza, Anahí Sánchez-Monciváis, Brenda Tecuatzi-Cadena, Ana Gabriela Regalado-García & Karen Medina-Quero
Pages: 10909-10918
Published online: 22 Dec 2022
AbstractforIn silico selection of aptamers for bacterial toxins detection | Full Text | References | PDF (1.3 MB) | EPUB
  • 294 Views
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Article
Synthesis, characterization and docking studies of benzenesulfonamide derivatives containing 1,2,3-triazole as potential ınhibitor of carbonic anhydrase I-II enzymes
Seyit Ali Güngör, Muhammet Köse, Mehmet Tümer, Cüneyt Türkeş & Şükrü Beydemir
Pages: 10919-10929
Published online: 28 Dec 2022
AbstractforSynthesis, characterization and docking studies of benzenesulfonamide derivatives containing 1,2,3-triazole as potential ınhibitor of carbonic anhydrase I-II enzymes | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 361 Views
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Article
Comprehensive screening of marine metabolites against class B1 metallo-β-lactamases of Klebsiella pneumoniae using two-pronged in silico approach
Aathithya Diaz, Shripushkar G, Shruti Balaji, Jayapradha Ramakrishnan, Subbiah Thamotharan & Vigneshwar Ramakrishnan
Pages: 10930-10943
Published online: 21 Dec 2022
AbstractforComprehensive screening of marine metabolites against class B1 metallo-β-lactamases of Klebsiella pneumoniae using two-pronged in silico approach | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 132 Views
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Article
A comparative study on DNA and protein binding properties of thymol and thymoquinone
Syed Ismattowaha Parvin, Md. Kalimuddin Mandal, Priyanka Gopi, Shweta Singh, Mahammad Rizwan Khan, Prateek Pandya, Md. Maidul Islam & Harun Al Rasid Gazi
Pages: 10944-10956
Published online: 25 Feb 2023
AbstractforA comparative study on DNA and protein binding properties of thymol and thymoquinone | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Article
Sappanin-type homoisoflavonoids from Scilla nervosa inhibits acetylcholinesterase enzyme: a combined in silico and in vitro approach
Samson O. Famuyiwa, Rajesh B. Patil, Kolade O. Faloye, Iyanu O. Awotuya, Sandeep P. Gadhawe, Oluyemi J. Oladiran & Oyenike I. Bello
Pages: 10957-10968
Published online: 20 Mar 2023
AbstractforSappanin-type homoisoflavonoids from Scilla nervosa inhibits acetylcholinesterase enzyme: a combined in silico and in vitro approach | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Synthesis, characterization, anticancer activity and molecular docking of metal complexes bearing a new Schiff base ligand
Thamer Alorini, Ahmed N. Al-Hakimi, Ismail Daoud, Fahad Alminderej, Abuzar E. A. E. Albadri & Lotfi Aroua
Pages: 10969-10984
Published online: 24 Mar 2023
AbstractforSynthesis, characterization, anticancer activity and molecular docking of metal complexes bearing a new Schiff base ligand | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Article
A cystatin C similar protein from Musa acuminata that inhibits cathepsin B involved in rheumatoid arthritis using in silico approach and in vitro cathepsin B inhibition by protein extract
Sabita Rangra, Rajkumar Chakraborty, Yasha Hasija & Kamal Krishan Aggarwal
Pages: 10985-10998
Published online: 25 Apr 2023
AbstractforA cystatin C similar protein from Musa acuminata that inhibits cathepsin B involved in rheumatoid arthritis using in silico approach and in vitro cathepsin B inhibition by protein extract | Full Text | References | PDF (2 MB) | EPUB
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Article
Novel pseudonucleosides and sulfamoyl-oxazolidinone β-D-glucosamine derivative as anti-COVID-19: design, synthesis, and in silico study
Rachida Mansouri, Abdeslem Bouzina, Omar Sekiou, Zineb Aouf, Rachida Zerrouki, Malika Ibrahim-ouali & Nour eddine Aouf
Pages: 10999-11016
Published online: 26 Apr 2023
AbstractforNovel pseudonucleosides and sulfamoyl-oxazolidinone β-D-glucosamine derivative as anti-COVID-19: design, synthesis, and in silico study | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
Vitamin D analog calcitriol for breast cancer therapy; an integrated drug discovery approach
Nagaraj B. S.Krishnan Namboori P. K.Krishna Swaroop Akey, Sathianarayanan Sankaran, Rajesh Kumar Raman, Jawahar Natarajan & Jubie Selvaraj
Pages: 11017-11043
Published online: 13 Apr 2023
AbstractforVitamin D analog calcitriol for breast cancer therapy; an integrated drug discovery approach | Full Text | References | PDF (3.6 MB) | EPUB
  • 240 Views
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Article
Computational identification of a multi-peptide vaccine candidate in E2 glycoprotein against diverse Hepatitis C virus genotypes
Shweta Kumari, Amit Kessel, Divya Singhal, Gurpreet Kaur, David Bern, Claudèle Lemay-St-Denis, Jasdeep Singh & Sahil Jain
Pages: 11044-11061
Published online: 17 May 2023
AbstractforComputational identification of a multi-peptide vaccine candidate in E2 glycoprotein against diverse Hepatitis C virus genotypes | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Pharmacophore based virtual screening & molecular docking approach for identification of mycobacterial membrane protein large 3 (MmpL3) inhibitors
Abhijeet Dhulap & Paromita Banerjee
Pages: 11062-11077
Published online: 26 Dec 2022
AbstractforPharmacophore based virtual screening & molecular docking approach for identification of mycobacterial membrane protein large 3 (MmpL3) inhibitors | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy
Afaf Zekri, Dalal Harkati, Samir Kenouche, Basil A. Saleh & Radwan Alnajjar
Pages: 11078-11100
Published online: 20 Dec 2022
AbstractforA computational study of potent series of selective estrogen receptor degraders for breast cancer therapy | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
A computational approach to discover antioxidant and anti-inflammatory attributes of silymarin derived from Silybum marianum by comparison with hydroxytyrosol
Annu Verma, Ritu Jakhar, Dev Kumar, Vijay Kumar, Twinkle Dhillon, Mehak Dangi & Anil Kumar Chhillar
Pages: 11101-11121
Published online: 22 Dec 2022
AbstractforA computational approach to discover antioxidant and anti-inflammatory attributes of silymarin derived from Silybum marianum by comparison with hydroxytyrosol | Full Text | References | PDF (4.8 MB) | EPUB
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Article
SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations
Lohith Tumakuru Nagarajappa, Krishna Ravi Singh, Bienfait Kabuyaya Isamura, Koravangala S. Vinay Kumar, Sridhar Mandayam Anandalwar & Maralingadoddi P. Sadashiva
Pages: 11122-11136
Published online: 28 Dec 2022
AbstractforSARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
Multispectroscopic and computational study of interaction of the bovine serum albumin with atropine and atropine-loaded chitosan nanoparticles (synthesized and characterized)
Afreen Banu, Saeeda Naqvi, Mohssen T.A Qashqoosh & Yahiya Kadaf Manea
Pages: 11137-11147
Published online: 22 May 2023
AbstractforMultispectroscopic and computational study of interaction of the bovine serum albumin with atropine and atropine-loaded chitosan nanoparticles (synthesized and characterized) | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Development of quinazolinone and vanillin acrylamide hybrids as multi-target directed ligands against Alzheimer’s disease and mechanistic insights into their binding with acetylcholinesterase
Kandrakonda Yelamanda Rao, Shaik Jeelan Basha, Kallubai Monika, Navya Naidu Gajula, Irla Sivakumar, Sandeep Kumar, Ramakrishna Vadde, Bindu Madhava Reddy Aramati, Rajagopal Subramanyam & Amooru Gangaiah Damu
Pages: 11148-11165
Published online: 26 Apr 2023
AbstractforDevelopment of quinazolinone and vanillin acrylamide hybrids as multi-target directed ligands against Alzheimer’s disease and mechanistic insights into their binding with acetylcholinesterase | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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SARS-CoV-2 variants infectivity prediction and therapeutic peptide design using computational approaches
Chandran S. Abhinand, Athira A. Prabhakaran, Anand Krishnamurthy, Rajesh Raju, Thottethodi Subrahmanya Keshava Prasad, Achuthsankar S. Nair, Kallikat N. Rajasekharan, Oommen V. Oommen & Perumana R. Sudhakaran
Pages: 11166-11177
Published online: 26 Dec 2022
AbstractforSARS-CoV-2 variants infectivity prediction and therapeutic peptide design using computational approaches | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Article
Comprehensive analysis of non-synonymous missense SNPs of human galactose mutarotase (GALM) gene: an integrated computational approach
T. P. Krishna Murthy, Rohit Shukla, N. Durga Prasad, Praveen Swetha, S. Shreyas, Tiratha Raj Singh, Ramya Pattabiraman, Shishira S. Nair, Blessy B. Mathew & K. M. Kumar
Pages: 11178-11192
Published online: 02 Jan 2023
AbstractforComprehensive analysis of non-synonymous missense SNPs of human galactose mutarotase (GALM) gene: an integrated computational approach | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
New synthetic silver-doped ZnO nanorods trigger cytotoxicity in MCF-7 through apoptosis and antimicrobial activity
Elsayed Elgazzar, Mohamed S. Nafie & Kareem T. Abul-Nasr
Pages: 11193-11203
Published online: 26 Dec 2022
AbstractforNew synthetic silver-doped ZnO nanorods trigger cytotoxicity in MCF-7 through apoptosis and antimicrobial activity | Full Text | References | PDF (2.3 MB) | EPUB
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Identification of hub genes associated with prognosis of lung cancer via integrated bioinformatics and in vitro approach
Deep Kumari Yadav, Kinjal Bhadresha, Priyashi Rao, Shayma Shaikh & Rakesh M. Rawal
Pages: 11204-11218
Published online: 26 Dec 2022
AbstractforIdentification of hub genes associated with prognosis of lung cancer via integrated bioinformatics and in vitro approach | Full Text | References | PDF (2.8 MB) | EPUB
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Article
Dronabinol as an answer to flavivirus infections: an in-silico investigation
Abani Kumar Patar, Sapna Mayuri Borah, Jitul Barman, Anupam Bora & Taranga Jyoti Baruah
Pages: 11219-11230
Published online: 28 Dec 2022
AbstractforDronabinol as an answer to flavivirus infections: an in-silico investigation | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
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Article
Identification of potential inhibitor molecule against MabA protein of Mycobacterium leprae by integrated in silico approach
Saif Khan, Kurian Punnoose, Nashwa Zaki Ali Bishara, Rafat Ali, Shahira Khan, Saheem Ahmad, Hussein Abdel-Aziz Marouf, Shadab Mirza, Romana Ishrat & Shafiul Haque
Pages: 11231-11246
Published online: 20 Jan 2023
AbstractforIdentification of potential inhibitor molecule against MabA protein of Mycobacterium leprae by integrated in silico approach | Full Text | References | PDF (2 MB) | EPUB
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Article
Binding of flavonoids to yeast aldehyde dehydrogenase: a molecular mechanism and computational approach
Nicoleta Cazacu, Diana L. Stan, Raluca Târcă & Claudia G. Chilom
Pages: 11247-11254
Published online: 26 Dec 2022
AbstractforBinding of flavonoids to yeast aldehyde dehydrogenase: a molecular mechanism and computational approach | Full Text | References | PDF (1.4 MB) | EPUB
  • 133 Views
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Article
Expression of angiotensin converting enzyme 2 mRNA in different SARS-CoV-2 infection states and times
Nana Guo, Xue Li, Zhanying Han, Qiuli Yu, Yanbo Zhang, Shiyou Liu, Han Xu, Guangyue Han & Qi Li
Pages: 11255-11261
Published online: 10 Jan 2023
AbstractforExpression of angiotensin converting enzyme 2 mRNA in different SARS-CoV-2 infection states and times | Full Text | References | PDF (1 MB) | EPUB
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Open Access
Article
Molecular characterization of glutor-GLUT interaction and prediction of glutor’s drug-likeness: implications for its utility as an antineoplastic agent
Mithlesh Kumar Temre, Bharti Devi, Vinay Kumar Singh, Yugal Goel, Saveg Yadav, Shrish Kumar Pandey, Rajnish Kumar, Ajay Kumar & Sukh Mahendra Singh
Pages: 11262-11273
Published online: 26 Dec 2022
AbstractforMolecular characterization of glutor-GLUT interaction and prediction of glutor’s drug-likeness: implications for its utility as an antineoplastic agent | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
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Article
Protein interactions, molecular docking, antimicrobial and antifungal studies of terpyridine ligands
S. Behera, Pragyan P. Dash, Ajit K. Bishoyi, K. Dash, P. Mohanty, Chita R. Sahoo, Rabindra N. Padhy, M. Mishra, B. N. Ghosh, H. Sahoo & B. R. Jali
Pages: 11274-11285
Published online: 23 Dec 2022
AbstractforProtein interactions, molecular docking, antimicrobial and antifungal studies of terpyridine ligands | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Review Article
Role of multi-targeted bioactive natural molecules and their derivatives in the treatment of Alzheimer’s disease: an insight into structure-activity relationship
Debojyoti Halder, Subham Das, Jeyaprakash R S & Alex Joseph
Pages: 11286-11323
Published online: 29 Dec 2022
AbstractforRole of multi-targeted bioactive natural molecules and their derivatives in the treatment of Alzheimer’s disease: an insight into structure-activity relationship | Full Text | References | PDF (5.3 MB) | EPUB
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Review Article
Nanomaterials and DNA multistranded structures: a treasure hunt for targeting specific biomedical applications
Komal Mehra, Sonia Khurana, Shrikant Kukreti & Mahima Kaushik
Pages: 11324-11340
Published online: 22 Dec 2022
AbstractforNanomaterials and DNA multistranded structures: a treasure hunt for targeting specific biomedical applications | Full Text | References | PDF (1.5 MB) | EPUB
  • 239 Views
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Rapid Communication
Anti-quorum sensing effects of batatasin III: in vitro and in silico studies
Arakkaveettil Kabeer Farha, Zijun Li, Yijuan Xu, Matteo Bordiga, Zhongquan Sui & Harold Corke
Pages: 11341-11352
Published online: 05 Mar 2023
AbstractforAnti-quorum sensing effects of batatasin III: in vitro and in silico studies | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Correction
Correction
Page: i
Published online: 09 Nov 2023
CitationforCorrection | Full Text | PDF (162.7 KB) | EPUB
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