Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 19 (2023)

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Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 19 (2023)

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Article
Molecular docking and dynamics guided approach to identify potential anti-inflammatory molecules as NRF2 activator to protect against drug-induced liver injury (DILI): a computational study
Ajay Mili, Subham Das, Krishnadas Nandakumar & Richard Lobo
Pages: 9193-9210
Published online: 03 Nov 2022
AbstractforMolecular docking and dynamics guided approach to identify potential anti-inflammatory molecules as NRF2 activator to protect against drug-induced liver injury (DILI): a computational study | Full Text | References | PDF (3.2 MB) | EPUB
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Article
Molecular docking and dynamics studies for the identification of Nipah virus glycoprotein inhibitors from Indian medicinal plants
Chandran S. Abhinand, Junaida Ibrahim, Thottethodi Subrahmanya Keshava Prasad, Rajesh Raju, Oommen V. Oommen & Achuthsankar S. Nair
Pages: 9211-9218
Published online: 06 Dec 2022
AbstractforMolecular docking and dynamics studies for the identification of Nipah virus glycoprotein inhibitors from Indian medicinal plants | Full Text | References | PDF (965.2 KB) | EPUB | Supplemental
  • 189 Views
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Article
Molecular dynamics simulation study on Bacillus subtilis EngA: the presence of Mg2+ at the active-sites promotes the functionally important conformation
N. Upendra, K. M. Kavya & S. Krishnaveni
Pages: 9219-9231
Published online: 29 Nov 2022
AbstractforMolecular dynamics simulation study on Bacillus subtilis EngA: the presence of Mg2+ at the active-sites promotes the functionally important conformation | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 203 Views
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Article
Novel N-acylsulfonamides: Synthesis, in silico prediction, molecular docking dynamic simulation, antimicrobial and anti-inflammatory activities
Ali Dekir, Malika Berredjem, Chahrazed Benzaid, Seif-Eddine Djouad, Nasir Iqbal, Yacine Laichi, Khaldoun Bachari, Ajmal Rashid Bhat, Abdeslem Bouzina, Mohamed Aissaoui & Fouzia Bouchareb
Pages: 9232-9244
Published online: 28 Nov 2022
AbstractforNovel N-acylsulfonamides: Synthesis, in silico prediction, molecular docking dynamic simulation, antimicrobial and anti-inflammatory activities | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 231 Views
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Article
Molecular docking, dynamics simulation and pharmacokinetic studies of Cyperus articulatus essential oil metabolites as inhibitors of Staphylococcus aureus
Ayusman Swain, Gourav Choudhir, Duraivadivel Prabakaran & P. Hariprasad
Pages: 9245-9255
Published online: 14 Nov 2022
AbstractforMolecular docking, dynamics simulation and pharmacokinetic studies of Cyperus articulatus essential oil metabolites as inhibitors of Staphylococcus aureus | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 334 Views
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Article
Two dimensional-QSAR and molecular dynamics studies of a selected class of aldoxime- and hydroxy-functionalized chalcones as monoamine oxidase-B inhibitors
Bijo Mathew, Veerasamy Ravichandran, Seenivasan Raghuraman, T. M. Rangarajan, Mohamed A. Abdelgawad, Iqrar Ahmad, Harun M. Patel & Hoon Kim
Pages: 9256-9266
Published online: 21 Nov 2022
AbstractforTwo dimensional-QSAR and molecular dynamics studies of a selected class of aldoxime- and hydroxy-functionalized chalcones as monoamine oxidase-B inhibitors | Full Text | References | PDF (1.6 MB) | EPUB
  • 198 Views
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Article
In silico molecular docking, dynamics simulation and repurposing of some VEGFR-2 inhibitors based on the SARS-CoV-2-main-protease inhibitor N3
Sanadelaslam El-Hddad, Mohamed Sobhy, Ahmed Ayoub & Khaled El-Adl
Pages: 9267-9281
Published online: 18 Nov 2022
AbstractforIn silico molecular docking, dynamics simulation and repurposing of some VEGFR-2 inhibitors based on the SARS-CoV-2-main-protease inhibitor N3 | Full Text | References | PDF (3.3 MB) | EPUB
  • 183 Views
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Article
Phytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholinesterase: molecular docking, MD, and MM/GBSA calculations
Aluísio Marques da Fonseca, Antônio Luthierre Gama Cavalcante, Antônia Mayara dos Santos Mendes, Francisco Danilo Ferreira Costa da Silva, Débora Cristina Lima Ferreira, Paulo Riceli Vasconcelos Ribeiro, José Cleiton Sousa dos Santos, Hélcio Silva dos Santos, Eduardo Menezes Gaieta, Gabrielle Silva Marinho, Regilany Paulo Colares & Emmanuel Silva Marinho
Pages: 9282-9296
Published online: 03 Nov 2022
AbstractforPhytochemical study of Lantana camara flowers, ecotoxicity, antioxidant, in vitro and in silico acetylcholinesterase: molecular docking, MD, and MM/GBSA calculations | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 229 Views
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Article
Molecular modeling, docking and dynamics studies of fenugreek (Trigonella foenum-graecum) α-amylase
Avinash Kumar, Vinay Kumar Singh & Arvind M. Kayastha
Pages: 9297-9312
Published online: 11 Nov 2022
AbstractforMolecular modeling, docking and dynamics studies of fenugreek (Trigonella foenum-graecum) α-amylase | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
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Article
Molecular dynamics and free energy calculations of clozapine bound to D2 and H1 receptors reveal a cardiometabolic mitigated derivative
Alma C. Castañeda-Leautaud, Abraham Vidal-Limon & Sergio A. Aguila
Pages: 9313-9325
Published online: 23 Nov 2022
AbstractforMolecular dynamics and free energy calculations of clozapine bound to D2 and H1 receptors reveal a cardiometabolic mitigated derivative | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 143 Views
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Rapid Communication

Rapid Communication
Molecular dynamics simulations of the spike trimeric ectodomain of the SARS-CoV-2 Omicron variant: structural relationships with infectivity, evasion to immune system and transmissibility
Anacleto Silva de Souza, Vitor Martins de Freitas Amorim, Robson Francisco de Souza & Cristiane Rodrigues Guzzo
Pages: 9326-9343
Published online: 08 Nov 2022
AbstractforMolecular dynamics simulations of the spike trimeric ectodomain of the SARS-CoV-2 Omicron variant: structural relationships with infectivity, evasion to immune system and transmissibility | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 347 Views
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Research Articles

Article
Design of a novel multiple epitope-based vaccine: an immunoinformatics approach to combat monkeypox
Chandni Hayat, Muhammad Shahab, Salman Ali Khan, Chaoqun Liang, Xiuyuan Duan, Haleema Khan, Guojun Zheng & Zaheer Ul-Haq
Pages: 9344-9355
Published online: 04 Nov 2022
AbstractforDesign of a novel multiple epitope-based vaccine: an immunoinformatics approach to combat monkeypox | Full Text | References | PDF (2.3 MB) | EPUB
  • 741 Views
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Article
Systemic computational investigation to identify potential inhibitors against cancer by targeting P21-activated kinase 4 and D(CGATCG)
Ameen Haider Ahmed, Tabarak Sabah Jassim, Rusul waleed Ali, Alaa R. Hameed & Ali Mamoon Alfalki
Pages: 9356-9365
Published online: 03 Nov 2022
AbstractforSystemic computational investigation to identify potential inhibitors against cancer by targeting P21-activated kinase 4 and D(CGATCG) | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 65 Views
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Article
Investigation of berberine and its derivatives in Sars Cov-2 main protease structure by molecular docking, PROTOX-II and ADMET methods: in machine learning and in silico study
Erkan Oner, Khattab Al-Khafaji, Mezher H. Mezher, Ilter Demirhan, Jaafar Suhail Wadi, Ergul Belge Kurutas, Serap Yalin & Kiattawee Choowongkomon
Pages: 9366-9381
Published online: 11 Nov 2022
AbstractforInvestigation of berberine and its derivatives in Sars Cov-2 main protease structure by molecular docking, PROTOX-II and ADMET methods: in machine learning and in silico study | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 463 Views
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Article
A meta-analysis of differentially expressed and regulatory genes with their functional enrichment analysis for brain transcriptome data in autism spectrum disorder
Payal Trivedi, Manmohan Pandey, Pankaj Kumar Rai, Pradyumn Singh & Prachi Srivastava
Pages: 9382-9388
Published online: 14 Nov 2022
AbstractforA meta-analysis of differentially expressed and regulatory genes with their functional enrichment analysis for brain transcriptome data in autism spectrum disorder | Full Text | References | PDF (1 MB) | EPUB
  • 279 Views
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Article
De novo designed inhibitor has high affinity to four variants of the RBD of S-glycoprotein of SARS-CoV-2 - an in silico study
Andrii Zaremba, Polina Zaremba & Svіtlana Zahorodnia
Pages: 9389-9397
Published online: 01 Nov 2022
AbstractforDe novo designed inhibitor has high affinity to four variants of the RBD of S-glycoprotein of SARS-CoV-2 - an in silico study | Full Text | References | PDF (1.2 MB) | EPUB
  • 101 Views
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Research Articles

Article
Identification of novel pyrazole containing ɑ-glucosidase inhibitors: insight into pharmacophore, 3D-QSAR, virtual screening, and molecular dynamics study
Jannat ul Firdaus, Nadeem Siddiqui, Ozair Alam, Ajay Manaithiya & Kailash Chandra
Pages: 9398-9423
Published online: 14 Nov 2022
AbstractforIdentification of novel pyrazole containing ɑ-glucosidase inhibitors: insight into pharmacophore, 3D-QSAR, virtual screening, and molecular dynamics study | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 202 Views
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Article
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
Bhanu Sharma, Dhananjay Bhattacherjee, Grigory V. Zyryanov & Rituraj Purohit
Pages: 9424-9436
Published online: 06 Nov 2022
AbstractforAn insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Research Article

Article
Bioisosteric replacements of tyrosine kinases inhibitors to make potent and safe chemotherapy against malignant cells
Navabshan Irfan, Sakthivel Balasubramaniyan, Davoodbasha Mubarak Ali & Ayarivan Puratchikody
Pages: 9437-9447
Published online: 22 Nov 2022
AbstractforBioisosteric replacements of tyrosine kinases inhibitors to make potent and safe chemotherapy against malignant cells | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 126 Views
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Article
Comprehensive in silico screening of flavonoids against SARS-CoV-2 main protease
Maryam Sadat Moezzi
Pages: 9448-9461
Published online: 07 Nov 2022
AbstractforComprehensive in silico screening of flavonoids against SARS-CoV-2 main protease | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 212 Views
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Research Articles

Article
Antimalarial and Plasmodium falciparum serpentine receptor 12 targeting effect of FDA approved purinergic receptor antagonist
Sonal Gupta, Monika Saini, Nishant Joshi, Sadat Shafi, Abul Kalam Najmi & Shailja Singh
Pages: 9462-9475
Published online: 09 Nov 2022
AbstractforAntimalarial and Plasmodium falciparum serpentine receptor 12 targeting effect of FDA approved purinergic receptor antagonist | Full Text | References | PDF (2.2 MB) | EPUB
  • 150 Views
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Article
Synthesis, crystal structure and molecular docking study of novel isoxazole derivatives as CYP450 inhibitors in search of anticancer agents
Sachin Sudhakar Wazalwar, Anita Ravindra Banpurkar & Franc Perdih
Pages: 9476-9491
Published online: 09 Nov 2022
AbstractforSynthesis, crystal structure and molecular docking study of novel isoxazole derivatives as CYP450 inhibitors in search of anticancer agents | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 153 Views
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Research Article

Article
Discovery of novel HDAC8 inhibitors from natural compounds by in silico high throughput screening
S. M. Esther Rubavathy, Kandhan Palanisamy, S. Priyankha, Ramasamy Thilagavathi, Muthuramalingam Prakash & Chelliah Selvam
Pages: 9492-9502
Published online: 12 Nov 2022
AbstractforDiscovery of novel HDAC8 inhibitors from natural compounds by in silico high throughput screening | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 334 Views
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Article
Computational study of the potential impact of AURKC missense SNPs on AURKC-INCENP interaction and their correlation to macrozoospermia
Salaheddine Redouane, Hicham Charoute, Houda Harmak, Abderrahim Malki, Abdelhamid Barakat & Hassan Rouba
Pages: 9503-9522
Published online: 03 Nov 2022
AbstractforComputational study of the potential impact of AURKC missense SNPs on AURKC-INCENP interaction and their correlation to macrozoospermia | Full Text | References | PDF (3.3 MB) | EPUB
  • 160 Views
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Article
Analyzing the potential of selected plant extracts and their structurally diverse secondary metabolites for α-glucosidase inhibitory activity: in vitro and in silico approach
Monu Dinesh Ojha, Ajay Yadav & Hariprasad P
Pages: 9523-9538
Published online: 08 Nov 2022
AbstractforAnalyzing the potential of selected plant extracts and their structurally diverse secondary metabolites for α-glucosidase inhibitory activity: in vitro and in silico approach | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 286 Views
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Article
Enhanced antioxidant and cytotoxic activity of ferrocenyl-substituted curcumin via stabilization of promoter c-MYC silencer element
Padma Sharma & Niki Sweta Jha
Pages: 9539-9550
Published online: 08 Nov 2022
AbstractforEnhanced antioxidant and cytotoxic activity of ferrocenyl-substituted curcumin via stabilization of promoter c-MYC silencer element | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 196 Views
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Article
In silico study identifies peptide inhibitors that negate the effect of non-synonymous mutations in major drug targets of SARS-CoV-2 variants
Roshny Prasad, Harikrishnan Ajith, Naveen Kumar Chandrakumaran, Pawan Dnyaneshwar Khangar, Anand Mohan & Shijulal Nelson-Sathi
Pages: 9551-9561
Published online: 15 Nov 2022
AbstractforIn silico study identifies peptide inhibitors that negate the effect of non-synonymous mutations in major drug targets of SARS-CoV-2 variants | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 393 Views
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Article
In silico analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway
Pedro Pauletto, Marco Bortoli, Folorunsho Omage Bright, Cássia Pereira Delgado, Pablo Andrei Nogara, Laura Orian & João Batista Teixeira da Rocha
Pages: 9562-9575
Published online: 29 Nov 2022
AbstractforIn silico analysis of the antidepressant fluoxetine and similar drugs as inhibitors of the human protein acid sphingomyelinase: a related SARS-CoV-2 inhibition pathway | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 236 Views
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Article
Chalcogen bonds formed by protein sulfur atoms in proteins. A survey of high-resolution structures deposited in the protein data bank
Oliviero Italo Carugo
Pages: 9576-9582
Published online: 07 Nov 2022
AbstractforChalcogen bonds formed by protein sulfur atoms in proteins. A survey of high-resolution structures deposited in the protein data bank | Full Text | References | PDF (843.1 KB) | EPUB | Supplemental
  • 1022 Views
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Open Access

Research Articles

Article
Molecular modelling, synthesis and in vitro evaluation of quinazolinone hybrid analogues as potential pancreatic lipase inhibitors
Ginson George, Nisha Yadav, Prashant S. Auti & Atish Tulshiram Paul
Pages: 9583-9601
Published online: 09 Nov 2022
AbstractforMolecular modelling, synthesis and in vitro evaluation of quinazolinone hybrid analogues as potential pancreatic lipase inhibitors | Full Text | References | PDF (3.4 MB) | EPUB
  • 147 Views
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Research Article

Article
Computational assessment of herbal medicine-derived compounds as potential inhibitors of SARS-CoV-2 main protease
Yulian Tao, Hanyang Qu, Shengpeng Wang, Fei Yan, Cuihong Wang & Meiling Zhang
Pages: 9602-9613
Published online: 14 Nov 2022
AbstractforComputational assessment of herbal medicine-derived compounds as potential inhibitors of SARS-CoV-2 main protease | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 164 Views
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Article
In-silico and in-detail experimental interaction studies of new antitumor Zn(II) complex with CT-DNA and serum albumin
Ashraf Sadat Dorafshan Tabatabai, Effat Dehghanian & Hassan Mansouri-Torshizi
Pages: 9614-9631
Published online: 18 Nov 2022
AbstractforIn-silico and in-detail experimental interaction studies of new antitumor Zn(II) complex with CT-DNA and serum albumin | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 170 Views
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Article
Lead optimization study on indoline-2,3-dione derivatives as potential fatty acid amide hydrolase inhibitors
Shivani Jaiswal & Senthil Raja Ayyannan
Pages: 9632-9650
Published online: 15 Nov 2022
AbstractforLead optimization study on indoline-2,3-dione derivatives as potential fatty acid amide hydrolase inhibitors | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 145 Views
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Article
Hydrotrope assisted green synthesis of dicoumarols and in silico and in vitro antibacterial, antioxidant and xanthine oxidase inhibition studies
Mansi, Pankaj Khanna, Deepshikha Gupta, Shilpa Yadav & Leena Khanna
Pages: 9651-9665
Published online: 14 Nov 2022
AbstractforHydrotrope assisted green synthesis of dicoumarols and in silico and in vitro antibacterial, antioxidant and xanthine oxidase inhibition studies | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 115 Views
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Article
Structural and vibrational investigations and molecular docking studies of a vinca alkoloid, vinorelbine
Sefa Celik, Sevim Akyuz & Aysen E. Ozel
Pages: 9666-9685
Published online: 11 Nov 2022
AbstractforStructural and vibrational investigations and molecular docking studies of a vinca alkoloid, vinorelbine | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 419 Views
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Article
Targeting aloe active compounds to c-KIT promoter G-quadruplex and comparative study of their anti proliferative property
Abhi Das, Jeet Chakraborty, Soching Luikham, Sayanika Banerjee, Jhimli Bhattacharya & Sanjay Dutta
Pages: 9686-9694
Published online: 15 Nov 2022
AbstractforTargeting aloe active compounds to c-KIT promoter G-quadruplex and comparative study of their anti proliferative property | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 165 Views
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Research Articles

Article
Friedelin, a novel inhibitor of CYP17A1 in prostate cancer from Cassia tora
Bhrugesh Pravinchandra Joshi, Vishwambhar Vishnu Bhandare, Mahima Vankawala, Prittesh Patel, Rajesh Patel, Bhavin Vyas & Ramar Krishnamurty
Pages: 9695-9720
Published online: 14 Nov 2022
AbstractforFriedelin, a novel inhibitor of CYP17A1 in prostate cancer from Cassia tora | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 204 Views
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Research Article

Article
Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by Al12N12 and B12N12 fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights
Aymard Didier Tamafo Fouégué, Hilaire Tendongmo, Eric Sakué Ngankam & Rahman Abdoul Ntieche
Pages: 9721-9731
Published online: 15 Nov 2022
AbstractforInvestigating the X-aminopyridine (X = 2 and 3) molecules sensing by Al12N12 and B12N12 fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights | Full Text | References | PDF (2.8 MB) | EPUB
  • 125 Views
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Article
Targeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations
Lina Eltaib & Abdulrahim A. Alzain
Pages: 9732-9744
Published online: 11 Nov 2022
AbstractforTargeting the omicron variant of SARS-CoV-2 with phytochemicals from Saudi medicinal plants: molecular docking combined with molecular dynamics investigations | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 232 Views
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Research Articles

Article
Structural basis of the key residue W320 responsible for Hsp90 conformational change
Shuxia Peng, Robert L. Matts & Junpeng Deng
Pages: 9745-9755
Published online: 14 Nov 2022
AbstractforStructural basis of the key residue W320 responsible for Hsp90 conformational change | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
  • 147 Views
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Research Article

Article
Evaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives: an in silico docking and molecular dynamics simulation approach
Faiza Riaz, Md. Sanower Hossain, Miah Roney, Yousaf Ali, Saira Qureshi, Riaz Muhammad, Said Moshawih, Shafida Abd Hamid, Veronique Seidel, Haroon ur Rashid & Long Chiau Ming
Pages: 9756-9769
Published online: 18 Nov 2022
AbstractforEvaluation of potential bacterial protease inhibitor properties of selected hydroxyquinoline derivatives: an in silico docking and molecular dynamics simulation approach | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 345 Views
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Article
In-silico analysis reveals Quinic acid as a multitargeted inhibitor against Cervical Cancer
Shaban Ahmad, Salwa Sayeed, Nagmi Bano, Kayenat Sheikh & Khalid Raza
Pages: 9770-9786
Published online: 15 Nov 2022
AbstractforIn-silico analysis reveals Quinic acid as a multitargeted inhibitor against Cervical Cancer | Full Text | References | PDF (3.5 MB) | EPUB
  • 283 Views
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Article
Uncovering the inhibitory potentials of Phyllanthus nivosus leaf and its bioactive compounds against Plasmodium lactate dehydrogenase for malaria therapy
Titilayo Omolara Johnson, Abayomi Emmanuel Adegboyega, Grace I. Johnson, Ngozi L. Umedum, Olasunkanmi D. Bamidele, Ayodele O. Elekan, Christopher T. Tarkaa, Asma’u Mahe, Adamu Abdulrahman, Olugbenga E. Adeyemi, Desmond Okafor, Amina J. Yusuf, Odunayo C. Atewolara-Odule, Abdulrazaq O. Ogunmoye & Tanko Ishaya
Pages: 9787-9796
Published online: 21 Nov 2022
AbstractforUncovering the inhibitory potentials of Phyllanthus nivosus leaf and its bioactive compounds against Plasmodium lactate dehydrogenase for malaria therapy | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 193 Views
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Article
In silico evaluation of the inhibitory potential of nucleocapsid inhibitors of SARS-CoV-2: a binding and energetic perspective
Shafiul Haque, Pawan Kumar, Darin Mansor Mathkor, Farkad Bantun, Naif A. Jalal, Ahmad Hasan Mufti, Amresh Prakash & Vijay Kumar
Pages: 9797-9807
Published online: 15 Nov 2022
AbstractforIn silico evaluation of the inhibitory potential of nucleocapsid inhibitors of SARS-CoV-2: a binding and energetic perspective | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
  • 175 Views
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Article
EGFR TKI resistance in lung cancer cells using RNA sequencing and analytical bioinformatics tools
Mark C. Howell Jr.Ryan Green, Junior Cianne, Guy W. Dayhoff II, Vladimir N. Uversky, Shyam Mohapatra & Subhra Mohapatra
Pages: 9808-9827
Published online: 16 Dec 2022
AbstractforEGFR TKI resistance in lung cancer cells using RNA sequencing and analytical bioinformatics tools | Full Text | References | PDF (2.8 MB) | EPUB
  • 284 Views
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Article
Structural insight to human Retinoid X receptor alpha-Thyroid hormone receptor beta heterodimer by molecular modelling and MD-simulation studies: role of conserved water molecules
Soumita Mukherjee, Subrata Dasgupta, Sujit Sankar Panja & Utpal Adhikari
Pages: 9828-9839
Published online: 21 Nov 2022
AbstractforStructural insight to human Retinoid X receptor alpha-Thyroid hormone receptor beta heterodimer by molecular modelling and MD-simulation studies: role of conserved water molecules | Full Text | References | PDF (2.6 MB) | EPUB
  • 149 Views
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Research Articles

Article
Asn215Ser, Ala143Thr, and Arg112Cys variants in α-galactosidase A protein confer stability loss in Fabry’s disease
M. Sudhan, V. Janakiraman, Rajesh Patil, Atif Abdulwahab A. Oyouni, Ahmad Hasan Mufti & Shiek S. S. J. Ahmed
Pages: 9840-9849
Published online: 24 Nov 2022
AbstractforAsn215Ser, Ala143Thr, and Arg112Cys variants in α-galactosidase A protein confer stability loss in Fabry’s disease | Full Text | References | PDF (2 MB) | EPUB
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Research Article

Article
Characterization of a novel androgen receptor gene variant identified in an Iranian family with complete androgen insensitivity syndrome (CAIS): a molecular dynamics simulation study
Shahrzad Aghaei, Sepideh Parvizpour, Effat Farrokhi, Newsha Molavi, Marziyeh Hoseinzadeh & Mohammad Amin Tabatabaiefar
Pages: 9850-9864
Published online: 21 Nov 2022
AbstractforCharacterization of a novel androgen receptor gene variant identified in an Iranian family with complete androgen insensitivity syndrome (CAIS): a molecular dynamics simulation study | Full Text | References | PDF (3.1 MB) | EPUB
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Article
Synthesis of indole derivatives as Alzheimer inhibitors and their molecular docking study
Zahra Abdulkarim Homoud, Muhammad Taha, Fazal Rahim, Naveed Iqbal, Muhammad Nawaz, Rai Khalid Farooq, Abdul Wadood, Munther Alomari, Imadul Islam, Shatha Algheribe, Ashfaq Ur Rehman, Khalid Mohammed Khan & Nizam Uddin
Pages: 9865-9878
Published online: 20 Nov 2022
AbstractforSynthesis of indole derivatives as Alzheimer inhibitors and their molecular docking study | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
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Published online: 20 Nov 2022
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The search for new efficient inhibitors of SARS-COV-2 through the De novo drug design developed by artificial intelligence
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Published online: 24 Nov 2022
AbstractforThe search for new efficient inhibitors of SARS-COV-2 through the De novo drug design developed by artificial intelligence | Full Text | References | PDF (2.6 MB) | EPUB
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Identification of novel inhibitors against Escherichia coli utilizing HisC as a target from histidine biosynthesis pathway
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Published online: 23 Nov 2022
AbstractforIdentification of novel inhibitors against Escherichia coli utilizing HisC as a target from histidine biosynthesis pathway | Full Text | References | PDF (1 MB) | EPUB | Supplemental
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Research Articles

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Computer-aided analysis for identification of novel analogues of ketoprofen based on molecular docking, ADMET, drug-likeness and DFT studies for the treatment of inflammation
Fatima Zohra Yasmine Bettadj & Wafaa Benchouk
Pages: 9915-9930
Published online: 29 Nov 2022
AbstractforComputer-aided analysis for identification of novel analogues of ketoprofen based on molecular docking, ADMET, drug-likeness and DFT studies for the treatment of inflammation | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Published online: 28 Nov 2022
AbstractforUnderstanding hypocholesterolemic activity of soy isoflavones: Completing the puzzle through computational simulations | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
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Published online: 23 Nov 2022
AbstractforMolecular modelling of SdiA protein by selected flavonoid and terpenes compounds to attenuate virulence in Klebsiella pneumoniae | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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AbstractforStructural stability of R-state conformation of carbonmonoxyl sickle and normal hemoglobin dimer | Full Text | References | PDF (2 MB) | EPUB
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AbstractforExploring the possibility of drug repurposing for cancer therapy targeting human lactate dehydrogenase A: a computational approach | Full Text | References | PDF (1.6 MB) | EPUB
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Published online: 28 Nov 2022
AbstractforShort designed peptide unfolding human telomeric G-quadruplex: mimicking the helicase function | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
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Computational screening of natural products to identify potential inhibitors for human neuropilin-1 (NRP1) receptor to abrogate the binding of SARS-CoV-2 and host cell
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Published online: 28 Nov 2022
AbstractforComputational screening of natural products to identify potential inhibitors for human neuropilin-1 (NRP1) receptor to abrogate the binding of SARS-CoV-2 and host cell | Full Text | References | PDF (1.4 MB) | EPUB
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Published online: 02 Dec 2022
AbstractforAlkali cation-mediated topology displayed by an exonic G-rich sequence of TRPA1 gene | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Elucidating the function of hypothetical PE_PGRS45 protein of Mycobacterium tuberculosis as an oxido-reductase: a potential target for drug repurposing for the treatment of tuberculosis
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Published online: 30 Nov 2022
AbstractforElucidating the function of hypothetical PE_PGRS45 protein of Mycobacterium tuberculosis as an oxido-reductase: a potential target for drug repurposing for the treatment of tuberculosis | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Published online: 05 Dec 2022
AbstractforIdentification of new potent agonists for toll-like receptor 8 by virtual screening methods, molecular dynamics simulation, and MM-GBSA | Full Text | References | PDF (1.5 MB) | EPUB
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Published online: 30 Nov 2022
AbstractforIn silico targeting breast cancer biomarkers by applying rambutan (Nephelium lappaceum) phytocompounds | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Effect of red and near-infrared irradiation on periodontal ligament stem cells: ROS generation and cell cycle analysis
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Published online: 05 Dec 2022
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AbstractforSynergistic effect of conformational changes in phosphoglycerate kinase 1 product release | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Published online: 05 Dec 2022
AbstractforHigh-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Identification and screening of potential inhibitors obtained from Plumeria rubra L. compounds against type 2 diabetes mellitus
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AbstractforIdentification and screening of potential inhibitors obtained from Plumeria rubra L. compounds against type 2 diabetes mellitus | Full Text | References | PDF (3 MB) | EPUB
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Computational modelling of potential Zn-sensitive non-β-lactam inhibitors of imipenemase-1 (IMP-1)
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Pages: 10096-10116
Published online: 07 Dec 2022
AbstractforComputational modelling of potential Zn-sensitive non-β-lactam inhibitors of imipenemase-1 (IMP-1) | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Determining the stoichiometry and binding constant of Lamotrigine with human serum albumin using voltammetry analysis and molecular modeling
Maryam Haghighi, Sajad Moradi, Amin Nowroozi, Meisam Tahmasbi, Mohamad javad Naseri, Kasra Karami & Mohsen Shahlaei
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AbstractforDetermining the stoichiometry and binding constant of Lamotrigine with human serum albumin using voltammetry analysis and molecular modeling | Full Text | References | PDF (1.8 MB) | EPUB
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Published online: 06 Dec 2022
AbstractforDevelopment of pharmacophore model to identify potential DNA gyrase inhibitors | Full Text | References | PDF (2.3 MB) | EPUB
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Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation
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AbstractforAnti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
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Pages: 10161-10170
Published online: 13 Jan 2023
AbstractforInvestigation of the interactions of HSA and SARS-CoV-2 papain-like protease against eugenol for novel COVID-19 drug discovery: spectroscopic and insilico study | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Discovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design
Hanine Hadni & Menana Elhallaoui
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AbstractforDiscovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design | Full Text | References | PDF (2.5 MB) | EPUB
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Computational study to investigate Proteus mirabilis proteomes for multi-epitope vaccine construct design
Asad Ullah, Saif Ullah Khan, Mahboob Ul Haq, Sajjad Ahmad, Muhammad Irfan, Muhammad Asif, Ziyad Tariq Muhseen, Monerh Saleh Alkeraidees, Khaled S. Allemailem, Faris Alrumaihi & Ahmad Almatroudi
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Published online: 07 Dec 2022
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A virtual screening investigation to identify bioactive natural compounds as potential inhibitors of cyclin-dependent kinase 9
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Published online: 23 Dec 2022
AbstractforA virtual screening investigation to identify bioactive natural compounds as potential inhibitors of cyclin-dependent kinase 9 | Full Text | References | PDF (2.2 MB) | EPUB
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Designing a multi-epitope candidate vaccine by employing immunoinformatics approaches to control African swine fever spread
Truc Ly Nguyen, Jorge Samuel Leon Magdaleno, Abdul Rajjak Shaikh, Kiattawee Choowongkomon, Vladimir Li, Youngho Lee & Heebal Kim
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Published online: 12 Dec 2022
AbstractforDesigning a multi-epitope candidate vaccine by employing immunoinformatics approaches to control African swine fever spread | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Structural and binding studies of 2′- and 3-fucosyllactose and its complexes with norovirus capsid protein by molecular dynamics simulations
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Published online: 07 Dec 2022
AbstractforStructural and binding studies of 2′- and 3-fucosyllactose and its complexes with norovirus capsid protein by molecular dynamics simulations | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Synthesis, characterization, computational studies and in vitro antiparasitic activity of novel flavanoidal-1,2,4,5-tetrazinane-6′-thione
Mohd Qamar, Shafiullah, Sultanat, Hira Lal, Sugandhi Gupta, Asim Rizvi & Mohd Farhan
Pages: 10244-10256
Published online: 08 Dec 2022
AbstractforSynthesis, characterization, computational studies and in vitro antiparasitic activity of novel flavanoidal-1,2,4,5-tetrazinane-6′-thione | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Review Article

Review Article
Differentiation of osteoblasts: the links between essential transcription factors
Junaidi Khotib, Honey Dzikri Marhaeny, Andang Miatmoko, Aniek Setiya Budiatin, Chrismawan Ardianto, Mahardian Rahmadi, Yusuf Alif Pratama & Muhammad Tahir
Pages: 10257-10276
Published online: 24 Nov 2022
AbstractforDifferentiation of osteoblasts: the links between essential transcription factors | Full Text | References | PDF (1.4 MB) | EPUB
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Correction

Correction
Correction
Page: i
Published online: 09 Sep 2023
CitationforCorrection | Full Text | PDF (442.6 KB) | EPUB
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