Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 23 (2022)

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Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 23 (2022)

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Research Articles

Article
Superior removal of methylene blue using green fabricated pomegranate peel/nano-hematite composite: reusability, isotherm and kinetics study
Fatma Mohamed, Mostafa R. Abukhadra, Aftab Aslam Parwaz Khan, Khalid A. Alamry, Abdullah M. Asiri & Mohamed Shaban
Pages: 12413-12425
Published online: 25 Sep 2021
AbstractforSuperior removal of methylene blue using green fabricated pomegranate peel/nano-hematite composite: reusability, isotherm and kinetics study | Full Text | References | PDF (2.6 MB) | EPUB
  • 220 Views
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Article
Botrytis cinerea alcohol dehydrogenase mediates fungal development, environmental adaptation and pathogenicity
Tayb Elassma I. M. DafaAlla, Mohnad Abdalla, Amr Ahmed El-Arabey, Wafa Ali Eltayb & Ranjan K. Mohapatra
Pages: 12426-12438
Published online: 02 Sep 2021
AbstractforBotrytis cinerea alcohol dehydrogenase mediates fungal development, environmental adaptation and pathogenicity | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 292 Views
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Article
Chemical composition/pharmacophore modelling- based, virtual screening, molecular docking and dynamic simulation studies for the discovery of novel superoxide dismutase (SODs) of bioactive molecules from aerial parts of Inula Montana as antioxydant’s agents
Radja Achiri, Mesli Fouzia, Fatima Zohra Benomari, Nassim Djabou, Tabti Boufeldja, Alain Muselli & Mohammed El Amine Dib
Pages: 12439-12460
Published online: 02 Sep 2021
AbstractforChemical composition/pharmacophore modelling- based, virtual screening, molecular docking and dynamic simulation studies for the discovery of novel superoxide dismutase (SODs) of bioactive molecules from aerial parts of Inula Montana as antioxydant’s agents | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 344 Views
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Article
Molecular docking and molecular dynamics simulation approaches for evaluation of laccase-mediated biodegradation of various industrial dyes
Veni Pande, Tushar Joshi, Satish Chandra Pandey, Diksha Sati, Shalini Mathpal, Veena Pande, Subhash Chandra & Mukesh Samant
Pages: 12461-12471
Published online: 30 Aug 2021
AbstractforMolecular docking and molecular dynamics simulation approaches for evaluation of laccase-mediated biodegradation of various industrial dyes | Full Text | References | PDF (3.3 MB) | EPUB
  • 708 Views
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Article
Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics
Akhilesh , Anurag T. K Baidya, Ankit Uniyal, Bhanuranjan Das, Rajnish Kumar & Vinod Tiwari
Pages: 12472-12490
Published online: 14 Sep 2021
AbstractforStructure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics | Full Text | References | PDF (6.2 MB) | EPUB | Supplemental
  • 505 Views
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Article
Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective
Shashank M. Patil, Reshma Mary Martiz, Ramith Ramu, Prithvi S. Shirahatti, Ashwini Prakash, B. R. Prashantha Kumar & Naveen Kumar
Pages: 12491-12505
Published online: 06 Sep 2021
AbstractforEvaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective | Full Text | References | PDF (3.8 MB) | EPUB
  • 422 Views
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Article
Amyloid aggregation and secondary structure changes of liver cystatin: Acidic denaturation and TFE induced studies
Faisal Mustafa Mir & Bilqees Bano
Pages: 12506-12515
Published online: 06 Sep 2021
AbstractforAmyloid aggregation and secondary structure changes of liver cystatin: Acidic denaturation and TFE induced studies | Full Text | References | PDF (2.1 MB) | EPUB
  • 81 Views
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Article
A study of possible substitutes for the endocrine disruptor DEHP in two hormone receptors
Michell O. Almeida, Marcos R. V. Lanza & Kathia M. Honorio
Pages: 12516-12525
Published online: 31 Aug 2021
AbstractforA study of possible substitutes for the endocrine disruptor DEHP in two hormone receptors | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 220 Views
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Article
Discovery of novel inhibitors of SARS-CoV-2 main protease
Lei Zheng, Yanmei Chen, Jingxiao Bao, Liping He, Suzhen Dong, Yifei Qi & John Z. H. Zhang
Pages: 12526-12534
Published online: 02 Sep 2021
AbstractforDiscovery of novel inhibitors of SARS-CoV-2 main protease | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 1102 Views
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Article
Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method
Farzin Sohraby, Mostafa Javaheri Moghadam, Masoud Aliyar & Hassan Aryapour
Pages: 12535-12545
Published online: 02 Sep 2021
AbstractforComplete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 250 Views
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Article
Structural effects of HIV-1 subtype C integrase mutations on the activity of integrase strand transfer inhibitors in South African patients
Nokuzola Mbhele & Michelle Gordon
Pages: 12546-12556
Published online: 06 Sep 2021
AbstractforStructural effects of HIV-1 subtype C integrase mutations on the activity of integrase strand transfer inhibitors in South African patients | Full Text | References | PDF (2.2 MB) | EPUB
  • 264 Views
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Article
Rutaretin1′-(6″-sinapoylglucoside): promising inhibitor of COVID 19 mpro catalytic dyad from the leaves of Pittosporum dasycaulon miq (Pittosporaceae)
Riyas Chakkinga Thodi, Junaida M. Ibrahim, Vivek Arinchedathu Surendran, Achuthsankar S. Nair & Swapna Thacheril Sukumaran
Pages: 12557-12573
Published online: 16 Sep 2021
AbstractforRutaretin1′-(6″-sinapoylglucoside): promising inhibitor of COVID 19 mpro catalytic dyad from the leaves of Pittosporum dasycaulon miq (Pittosporaceae) | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
  • 252 Views
  • 3 CrossRef citations
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Article
Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation
Ismail Daoud, Fouzia Mesli, Nadjib Melkemi, Said Ghalem & Toufik Salah
Pages: 12574-12591
Published online: 20 Sep 2021
AbstractforDiscovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
  • 1647 Views
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Article
Design, synthesis and evaluation of novel β-carboline ester analogues as potential anti-leishmanial agents
Banoth Karan Kumar, Faheem, Rafael Balana Fouce, Estela Melcon-Fernandez, Yolanda Perez-Pertejo Yolanda, Rosa M. Reguera, Nandikolla Adinarayana, Kondapalli Venkata Gowri Chandra Sekhar, Satheeshvarma Vanaparthi & Sankaranarayan Murugesan
Pages: 12592-12607
Published online: 06 Sep 2021
AbstractforDesign, synthesis and evaluation of novel β-carboline ester analogues as potential anti-leishmanial agents | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 293 Views
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Article
Molecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents
Eleni Chontzopoulou, Christina D. Papaemmanouil, Maria V. Chatziathanasiadou, Dimitrios Kolokouris, Sofia Kiriakidi, Athina Konstantinidi, Ioanna Gerogianni, Theodore Tselios, Ioannis K. Kostakis, Evangelia D. Chrysina, Dimitra Hadjipavlou-Litina, Demeter Tzeli, Andreas G. Tzakos & Thomas Mavromoustakos
Pages: 12608-12620
Published online: 09 Sep 2021
AbstractforMolecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 507 Views
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Article
Finding a prospective dual-target drug for the treatment of coronavirus disease by theoretical study
Karim Mahnam & Zahra Ghobadi
Pages: 12621-12641
Published online: 13 Sep 2021
AbstractforFinding a prospective dual-target drug for the treatment of coronavirus disease by theoretical study | Full Text | References | PDF (3.4 MB) | EPUB
  • 122 Views
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Article
Molecular mechanism of ATP and RNA binding to Zika virus NS3 helicase and identification of repurposed drugs using molecular dynamics simulations
Laxman Durgam & Lalitha Guruprasad
Pages: 12642-12659
Published online: 13 Sep 2021
AbstractforMolecular mechanism of ATP and RNA binding to Zika virus NS3 helicase and identification of repurposed drugs using molecular dynamics simulations | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 391 Views
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Article
Clinically significant findings of high-risk mutations in human SLC29A4 gene associated with diabetes mellitus type 2 in Pakistani population
Sadaf Moeez, Sumbul Khalid, Sania Shaeen, Madiha Khalid, Asima Zia, Asma Gul, Rauf Niazi & Zoya Khalid
Pages: 12660-12673
Published online: 23 Sep 2021
AbstractforClinically significant findings of high-risk mutations in human SLC29A4 gene associated with diabetes mellitus type 2 in Pakistani population | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 273 Views
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Article
In vitro and in silico studies of holothurin A on androgen receptor in prostate cancer
Kanta Pranweerapaiboon, Arthur Garon, Thomas Seidel, Sirorat Janta, Anuchit Plubrukarn, Kulathida Chaithirayanon & Thierry Langer
Pages: 12674-12682
Published online: 13 Sep 2021
AbstractforIn vitro and in silico studies of holothurin A on androgen receptor in prostate cancer | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 258 Views
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Article
Identification of hub genes in common cancers of women in India and targeting for the search of anticancer agent from Punica granatum phytoconstituent using interaction network analysis and virtual screening
Anamika Mishra, Viswajit Mulpuru & Nidhi Mishra
Pages: 12683-12689
Published online: 14 Sep 2021
AbstractforIdentification of hub genes in common cancers of women in India and targeting for the search of anticancer agent from Punica granatum phytoconstituent using interaction network analysis and virtual screening | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 133 Views
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Article
Understanding the role of R266K mutation in cystathionine β-synthase (CBS) enzyme: an in silico study
Aashish Bhatt & Md. Ehesan Ali
Pages: 12690-12698
Published online: 08 Sep 2021
AbstractforUnderstanding the role of R266K mutation in cystathionine β-synthase (CBS) enzyme: an in silico study | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 404 Views
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Article
Molecular docking, 3D-QASR and molecular dynamics simulations of thiazoles Pin1 inhibitors
Jiangheng Zhao, Min Liu, Jieying Zang, Shuangshuang Yang, Ruiyou Chen, Xin Zhao & Lina Ding
Pages: 12699-12713
Published online: 09 Sep 2021
AbstractforMolecular docking, 3D-QASR and molecular dynamics simulations of thiazoles Pin1 inhibitors | Full Text | References | PDF (2.4 MB) | EPUB
  • 319 Views
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Article
Interaction of the renin inhibitor aliskiren with the SARS-CoV-2 main protease: a molecular docking study
Gérard Vergoten & Christian Bailly
Pages: 12714-12722
Published online: 13 Sep 2021
AbstractforInteraction of the renin inhibitor aliskiren with the SARS-CoV-2 main protease: a molecular docking study | Full Text | References | PDF (2 MB) | EPUB
  • 161 Views
  • 2 CrossRef citations
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Article
Synthesis, anti-diabetic and in silico QSAR analysis of flavone hydrazide Schiff base derivatives
Waqas Jamil, Javeria Shaikh, Maria Yousuf, Muhammad Taha, Khalid Mohammed Khan & Syed Adnan Ali Shah
Pages: 12723-12738
Published online: 13 Sep 2021
AbstractforSynthesis, anti-diabetic and in silico QSAR analysis of flavone hydrazide Schiff base derivatives | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 471 Views
  • 4 CrossRef citations
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Article
Self-assembly of soybean peroxidase nanohybrid for activity enhancement and dye decolorization: experimental and computational studies
Sunil Bhapkar, Navanath Kumbhar, Praful Sharma, Shweta Jagtap, Rajesh Gacche, Vitthal T. Barvkar, Dnyaneshwar Sonune, Kailas D. Sonawane & Umesh Jadhav
Pages: 12739-12749
Published online: 22 Sep 2021
AbstractforSelf-assembly of soybean peroxidase nanohybrid for activity enhancement and dye decolorization: experimental and computational studies | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 169 Views
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Article
Interactions study of 1,2,4-triazole derivatives in acid medium using molecular dynamics
Radia Mahboub
Pages: 12750-12759
Published online: 17 Sep 2021
AbstractforInteractions study of 1,2,4-triazole derivatives in acid medium using molecular dynamics | Full Text | References | PDF (2.6 MB) | EPUB
  • 81 Views
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Article
Understanding the molecular interaction of SARS-CoV-2 spike mutants with ACE2 (angiotensin converting enzyme 2)
Erman Salih Istifli, Paulo A. Netz, Arzuhan Sihoglu Tepe, Cengiz Sarikurkcu & Bektas Tepe
Pages: 12760-12771
Published online: 08 Sep 2021
AbstractforUnderstanding the molecular interaction of SARS-CoV-2 spike mutants with ACE2 (angiotensin converting enzyme 2) | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 2185 Views
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Article
Discovery of potential HER2 inhibitors from Mangifera indica for the treatment of HER2-Positive breast cancer: an integrated computational approach
Toheeb Adewale Balogun, Muhammad Nasir Iqbal, Oluwatosin Abideen Saibu, Michael Olawale Akintubosun, Olubodun Michael Lateef, Uche Catherine Nneka, Olayemi Taye Abdullateef & Damilola Alex Omoboyowa
Pages: 12772-12784
Published online: 13 Sep 2021
AbstractforDiscovery of potential HER2 inhibitors from Mangifera indica for the treatment of HER2-Positive breast cancer: an integrated computational approach | Full Text | References | PDF (2.8 MB) | EPUB
  • 468 Views
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Article
In silico and in vitro evaluation of efflux pumps inhibition of α,β-amyrin
Raíssa C. Oliveira, Paulo N. Bandeira, Telma L. G. Lemos, Hélcio S. dos Santos, Jackelyne R. Scherf, Janaina E. Rocha, Raimundo L. S. Pereira, Thiago S. Freitas, Priscila R. Freitas, Francisco N. Pereira-Junior, Márcia M. Marinho, Emanuelle M. Marinho, Emmanuel S. Marinho, Carlos E. S. Nogueira, Henrique D. M. Coutinho & Alexandre M. R. Teixeira
Pages: 12785-12799
Published online: 16 Sep 2021
AbstractforIn silico and in vitro evaluation of efflux pumps inhibition of α,β-amyrin | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 393 Views
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Article
In silico and in vitro assays reveal potential inhibitors against 3CLpro main protease of SARS-CoV-2
Eldhose Iype, Jisha Pillai U, Indresh Kumar, Silvia V. Gaastra-Nedea, Ramachandran Subramanian, Ranendra Narayan Saha & Mainak Dutta
Pages: 12800-12811
Published online: 22 Sep 2021
AbstractforIn silico and in vitro assays reveal potential inhibitors against 3CLpro main protease of SARS-CoV-2 | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 288 Views
  • 1 CrossRef citations
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Article
Drug repositioning against COVID-19: a first line treatment
Nousheen Bibi, Ayesha Farid, Sana Gul, Johar Ali, Farhat Amin, Umesh Kalathiya & Ted Hupp
Pages: 12812-12826
Published online: 14 Sep 2021
AbstractforDrug repositioning against COVID-19: a first line treatment | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 1702 Views
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Article
Screening of Azadirachta indica phytoconstituents as GSK-3β inhibitor and its implication in neuroblastoma: molecular docking, molecular dynamics, MM-PBSA binding energy, and in-vitro study
Shivani Chandel, Rajveer Singh, Anupam Gautam & Velayutham Ravichandiran
Pages: 12827-12840
Published online: 27 Sep 2021
AbstractforScreening of Azadirachta indica phytoconstituents as GSK-3β inhibitor and its implication in neuroblastoma: molecular docking, molecular dynamics, MM-PBSA binding energy, and in-vitro study | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 355 Views
  • 6 CrossRef citations
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Article
An account on the factors determining the extra stability of the β–hairpin from B1 domain of protein G
Gokul Govind, E. C. Nayana & Padmesh Anjukandi
Pages: 12841-12847
Published online: 27 Sep 2021
AbstractforAn account on the factors determining the extra stability of the β–hairpin from B1 domain of protein G | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 336 Views
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Article
Anti-HIV and anti-HCV small molecule protease inhibitors in-silico repurposing against SARS-CoV-2 Mpro for the treatment of COVID-19
Armiya Sultan, Rafat Ali, Romana Ishrat & Sher Ali
Pages: 12848-12862
Published online: 27 Sep 2021
AbstractforAnti-HIV and anti-HCV small molecule protease inhibitors in-silico repurposing against SARS-CoV-2 Mpro for the treatment of COVID-19 | Full Text | References | PDF (3.6 MB) | EPUB
  • 155 Views
  • 2 CrossRef citations
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Article
Modulation of interaction of BRCA1-RAD51 and BRCA1-AURKA protein complexes by natural metabolites using as possible therapeutic intervention toward cardiotoxic effects of cancer drugs: an in-silico approach
Sameeksha Tiwari, Veda P. Pandey, Kusum Yadav & Upendra N. Dwivedi
Pages: 12863-12879
Published online: 11 Oct 2021
AbstractforModulation of interaction of BRCA1-RAD51 and BRCA1-AURKA protein complexes by natural metabolites using as possible therapeutic intervention toward cardiotoxic effects of cancer drugs: an in-silico approach | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 287 Views
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Article
Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective
Kandasamy Saravanan, Srinivasan Sugarthi, Suresh Suganya & Poomani Kumaradhas
Pages: 12880-12894
Published online: 12 Oct 2021
AbstractforProbing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 183 Views
  • 1 CrossRef citations
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Article
Influence of surfactants on biomolecular conjugation of magnetic nanoparticles
Shruti G. Bhatkalkar, Dinesh Kumar, Ahmad Ali & Shilpee Sachar
Pages: 12895-12907
Published online: 20 Sep 2021
AbstractforInfluence of surfactants on biomolecular conjugation of magnetic nanoparticles | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 128 Views
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Article
Molecular modeling and dynamics studies of the synthetic small molecule agonists with GPR17 and P2Y1 receptor
Akshaya Murugesan, Phung Nguyen, Thiyagarajan Ramesh, Olli Yli-Harja, Meenakshisundaram Kandhavelu & Konda Mani Saravanan
Pages: 12908-12916
Published online: 20 Sep 2021
AbstractforMolecular modeling and dynamics studies of the synthetic small molecule agonists with GPR17 and P2Y1 receptor | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 284 Views
  • 1 CrossRef citations
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Article
Pomegranate peel polyphenols prophylaxis against SARS-CoV-2 main protease by in-silico docking and molecular dynamics study
Madhulekha Rakshit, Sunita Muduli, Prem Prakash Srivastav & Sabyashachi Mishra
Pages: 12917-12931
Published online: 27 Sep 2021
AbstractforPomegranate peel polyphenols prophylaxis against SARS-CoV-2 main protease by in-silico docking and molecular dynamics study | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 571 Views
  • 6 CrossRef citations
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Article
Identification of novel potential inhibitors of varicella-zoster virus thymidine kinase from ethnopharmacologic relevant plants through an in-silico approach
Samuel Kojo Kwofie, Dorothy Gyamfua Annan, Cynthia Ayefoumi Adinortey, Daniel Boison, Gabriel Brako Kwarko, Rachel Araba Abban & Michael Buenor Adinortey
Pages: 12932-12947
Published online: 17 Sep 2021
AbstractforIdentification of novel potential inhibitors of varicella-zoster virus thymidine kinase from ethnopharmacologic relevant plants through an in-silico approach | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 529 Views
  • 2 CrossRef citations
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Article
In silico approach to design a multi-epitopic vaccine candidate targeting the non-mutational immunogenic regions in envelope protein and surface glycoprotein of SARS-CoV-2
M. Susithra Priyadarshni, S. Isaac Kirubakaran & M. C. Harish
Pages: 12948-12963
Published online: 16 Sep 2021
AbstractforIn silico approach to design a multi-epitopic vaccine candidate targeting the non-mutational immunogenic regions in envelope protein and surface glycoprotein of SARS-CoV-2 | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 1154 Views
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Article
Theoretical investigation of selective ligand binding mode of galanin receptors
Salman Ali Khan, Komal Zia, Sajda Ashraf, Alamgir Khan & Zaheer Ul-Haq
Pages: 12964-12974
Published online: 11 Oct 2021
AbstractforTheoretical investigation of selective ligand binding mode of galanin receptors | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 218 Views
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Article
Visualizing how inclusion of higher reciprocal space in SWAXS data analysis improves shape restoration of biomolecules: case of lysozyme
Ashish
Pages: 12975-12989
Published online: 25 Sep 2021
AbstractforVisualizing how inclusion of higher reciprocal space in SWAXS data analysis improves shape restoration of biomolecules: case of lysozyme | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
  • 136 Views
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Article
3-(5-(1H-imidazol-1-yl) pent-1-en-1-yl)-9-ethyl-9H-carbazole: synthesis, characterization (IR, NMR), DFT, antimicrobial-antioxidant activities and docking study
Yasemin Ünver, Nevin Süleymanoğlu, Reşat Ustabaş, Kadriye İnan Bektaş, Ersan Bektaş & Halil İbrahim Güler
Pages: 12990-13000
Published online: 13 Sep 2021
Abstractfor3-(5-(1H-imidazol-1-yl) pent-1-en-1-yl)-9-ethyl-9H-carbazole: synthesis, characterization (IR, NMR), DFT, antimicrobial-antioxidant activities and docking study | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 416 Views
  • 2 CrossRef citations
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Article
Leishmanicidal and cytotoxic activity of essential oil from the fruit peel of Myrciaria floribunda (H. West ex Willd.) O. Berg: Molecular docking and molecular dynamics simulations of its major constituent onto Leishmania enzyme targets
Deyzi Caroline da Silva Barbosa, Vanderlan Nogueira Holanda, Arabinda Ghosh, Rafael Trindade Maia, Welson Vicente da Silva, Vera Lúcia de Menezes Lima, Márcia Vanusa da Silva, Maria Tereza dos Santos Correia & Regina Celia Bressan Queiroz de Figueiredo
Pages: 13001-13016
Published online: 11 Oct 2021
AbstractforLeishmanicidal and cytotoxic activity of essential oil from the fruit peel of Myrciaria floribunda (H. West ex Willd.) O. Berg: Molecular docking and molecular dynamics simulations of its major constituent onto Leishmania enzyme targets | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 347 Views
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Article
Identification of Arg32Ser, His92Tyr and Leu147Phe novel mutations in chromosomally mediated β-lactamase SHV and in silico characterization to understand their substrate activity imparting resistance
Sangita Sarma, Banani Deka, Pankaj Pradeep Panyang & Anil Kumar Singh
Pages: 13017-13031
Published online: 25 Sep 2021
AbstractforIdentification of Arg32Ser, His92Tyr and Leu147Phe novel mutations in chromosomally mediated β-lactamase SHV and in silico characterization to understand their substrate activity imparting resistance | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 207 Views
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Article
In silico identification of novel benzophenone–coumarin derivatives as SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) inhibitors
Shashank M. Patil, Reshma Mary Martiz, Ramith Ramu, Prithvi S. Shirahatti, Ashwini Prakash, Jagadeep Chandra S & V. Lakshmi Ranganatha
Pages: 13032-13048
Published online: 11 Oct 2021
AbstractforIn silico identification of novel benzophenone–coumarin derivatives as SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) inhibitors | Full Text | References | PDF (3.1 MB) | EPUB
  • 322 Views
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Article
Identification of potent inhibitors against transmembrane serine protease 2 for developing therapeutics against SARS-CoV-2
Abdulla Al Mamun, Farjana Akter, Maksud Khan, Sayeda Samina Ahmed, Md. Giash Uddin, Nabila Tabassum Tasfia, Faiyaz Md. Efaz, Md Ackas Ali, Mossammad Umme Chand Sultana & Mohammad A. Halim
Pages: 13049-13061
Published online: 30 Sep 2021
AbstractforIdentification of potent inhibitors against transmembrane serine protease 2 for developing therapeutics against SARS-CoV-2 | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 1437 Views
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Article
Antinociceptive, anti-inflammatory and hypoglycemic activities of the ethanolic Turnera subulata Sm. flower extract in adult zebrafish (Danio rerio)
Emanuela de Lima Rebouças, Antonio Wlisses da Silva, Marnielle Coutinho Rodrigues, Maria Kueirislene Amâncio Ferreira, Francisco Rogênio Silva Mendes, Marcia Machado Marinho, Emanuelle Machado Marinho, Lucas Ramos Pereira, José Ismael Feitosa de Araújo, José Ytalo Gomes da Silva, Luiz Francisco Wemmenson Gonçalves Moura, Francisco Ernani Alves Magalhaes, Maria Tereza Salles Trevisan, Hélcio Silva dos Santos, Emmanuel Silva Marinho & Maria Izabel Florindo Guedes
Pages: 13062-13074
Published online: 10 Oct 2021
AbstractforAntinociceptive, anti-inflammatory and hypoglycemic activities of the ethanolic Turnera subulata Sm. flower extract in adult zebrafish (Danio rerio) | Full Text | References | PDF (2.6 MB) | EPUB
  • 576 Views
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Article
Synthesis, characterization, anticancer and in silico studies of a pyrazole-tethered thiazolidine-2,4-dione derivative
Musherah M. Alshammari, Raoudha Soury, Khalaf M. Alenezi, Md. Mushtque, M. Moshahid Alam Rizvi & Ashanul Haque
Pages: 13075-13082
Published online: 23 Sep 2021
AbstractforSynthesis, characterization, anticancer and in silico studies of a pyrazole-tethered thiazolidine-2,4-dione derivative | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 184 Views
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Article
Deciphering the competitive inhibition of dihydropteroate synthase by 8 marcaptoguanine analogs: enhanced potency in phenylsulfonyl fragments
Bratin Kumar Das & Debashree Chakraborty
Pages: 13083-13102
Published online: 28 Sep 2021
AbstractforDeciphering the competitive inhibition of dihydropteroate synthase by 8 marcaptoguanine analogs: enhanced potency in phenylsulfonyl fragments | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 138 Views
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Article
An effort to find new α-amylase inhibitors as potent antidiabetics compounds based on indole-based-thiadiazole analogs
Muhammad Taha, Nizam Uddin, Syed Muhammad Saad, Naveed Iqbal, Ghulam Fareed, El Hassane Anouar, Maya Haj Hassan, Noor Barak Almandil, Mohammed Salahuddin, Khalid Mohammed Khan, Abdul Wadood & Ashfaq Ur Rahman
Pages: 13103-13114
Published online: 27 Sep 2021
AbstractforAn effort to find new α-amylase inhibitors as potent antidiabetics compounds based on indole-based-thiadiazole analogs | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 246 Views
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Article
Structure-based identification of novel scaffolds as potential HIV-1 entry inhibitors involving CCR5
Patrick Appiah-Kubi, Emmanuel Amarachi Iwuchukwu & Mahmoud E. S. Soliman
Pages: 13115-13126
Published online: 27 Sep 2021
AbstractforStructure-based identification of novel scaffolds as potential HIV-1 entry inhibitors involving CCR5 | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 245 Views
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Article
Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease
Subhash C. Bihani, Gagan Deep Gupta & Madhusoodan V. Hosur
Pages: 13127-13135
Published online: 05 Oct 2021
AbstractforMolecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease | Full Text | References | PDF (1.1 MB) | EPUB
  • 161 Views
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Article
Development of 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents for the management of breast cancer
Rajesh Kumar Meher, Pratyush Pragyandipta, Praveen Kumar Reddy, Ravikumar Pedaparti, Srinivas Kantevari & Pradeep K. Naik
Pages: 13136-13153
Published online: 29 Sep 2021
AbstractforDevelopment of 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents for the management of breast cancer | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
  • 168 Views
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Article
In silico integrative analysis for the characterization of LYT1 a unique protein of Trypanosoma cruzi
María Virginia Ramirez-Montoya, Danielle García-Olivares, Héctor Acosta & Ascanio Rojas
Pages: 13154-13160
Published online: 29 Sep 2021
AbstractforIn silico integrative analysis for the characterization of LYT1 a unique protein of Trypanosoma cruzi | Full Text | References | PDF (1.5 MB) | EPUB
  • 125 Views
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Article
Detection of differential selection pressure and functional-specific sites in subunits of vertebrate neuronal nicotinic acetylcholine receptors
Mengwen Zhao, Yuequn Ma, Juncai Xin, Changying Cao & Ju Wang
Pages: 13161-13170
Published online: 01 Oct 2021
AbstractforDetection of differential selection pressure and functional-specific sites in subunits of vertebrate neuronal nicotinic acetylcholine receptors | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 110 Views
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Article
System biology analysis of endosulfan biodegradation in bacteria and its effect in other living systems: modeling and simulation studies
Geeta Bhandari, Mukund Sharma, Shalini Negi, Saurabh Gangola, Pankaj Bhatt & Shaohua Chen
Pages: 13171-13183
Published online: 08 Oct 2021
AbstractforSystem biology analysis of endosulfan biodegradation in bacteria and its effect in other living systems: modeling and simulation studies | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 208 Views
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Article
Mutational profile confers increased stability of SARS-CoV-2 spike protein in Brazilian isolates
Felipe Rocha da Silva Santos, Marcela Santiago Pacheco de Azevedo, Monica Bielavsky, Hernan Hermes Monteiro da Costa, Daniela Gomes Ribeiro, Gleidson Guedes do Nascimento, Gabrielle Menezes Paz Marcondes, Beatriz Portugal de Castro, Daniel Ferreira de Lima Neto & Carlos Roberto Prudencio
Pages: 13184-13189
Published online: 11 Oct 2021
AbstractforMutational profile confers increased stability of SARS-CoV-2 spike protein in Brazilian isolates | Full Text | References | PDF (750.7 KB) | EPUB | Supplemental
  • 279 Views
  • 3 CrossRef citations
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Article
The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis
Md. Mehade Hasan, Ashish Chandra Das, Md. Rakib Hossain, Md. Kamal Hossain, Md. Abul Hossain, Budrun Neher & Farid Ahmed
Pages: 13190-13206
Published online: 01 Oct 2021
AbstractforThe computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis | Full Text | References | PDF (4.9 MB) | EPUB
  • 595 Views
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Article
Dissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: a first-principles molecular dynamics study
Cristian Ordóñez, Daniel Martínez-Zapata & Ruben Santamaria
Pages: 13207-13217
Published online: 10 Oct 2021
AbstractforDissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: a first-principles molecular dynamics study | Full Text | References | PDF (2 MB) | EPUB
  • 156 Views
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Article
Identification of novel small molecule inhibitors for endoplasmic reticulum oxidoreductase 1α (ERO1α) enzyme: structure-based molecular docking and molecular dynamic simulation studies
Hussam Albassam, Chetan H. Mehta & Usha Y. Nayak
Pages: 13218-13232
Published online: 04 Oct 2021
AbstractforIdentification of novel small molecule inhibitors for endoplasmic reticulum oxidoreductase 1α (ERO1α) enzyme: structure-based molecular docking and molecular dynamic simulation studies | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 264 Views
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Article
Validation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study
S. M. Shankar, A. David Stephen, C. Pitchumani Violet Mary, Hemamalini Madhukar, Necmi Dege, Nermin Kahveci Yagcl, K Saravanan, P. V. Nidhin & S. Maruthamuthu
Pages: 13233-13245
Published online: 04 Oct 2021
AbstractforValidation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 263 Views
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Article
Juvenile hormone mimics with phenyl ether and amide functionality to be insect growth regulators (IGRs): synthesis, characterization, computational and biological study
Vandna Devi & Pamita Awasthi
Pages: 13246-13264
Published online: 08 Oct 2021
AbstractforJuvenile hormone mimics with phenyl ether and amide functionality to be insect growth regulators (IGRs): synthesis, characterization, computational and biological study | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 240 Views
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Article
PEG mediated destabilization of holo α-lactalbumin probed by in silico and in vitro studies: deviation from excluded volume effect
Neha Raina, Md. Imtaiyaz Hassan, Faizan Ahmad, Asimul Islam & Amit Kumar Singh
Pages: 13265-13277
Published online: 02 Nov 2021
AbstractforPEG mediated destabilization of holo α-lactalbumin probed by in silico and in vitro studies: deviation from excluded volume effect | Full Text | References | PDF (3.1 MB) | EPUB
  • 149 Views
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Article
Molecular simulation unravels the amyloidogenic misfolding of nascent ApoA1 protein, driven by deleterious point mutations occurring in between 170–178 hotspot region
G. Chandrasekhar, P. Chandra Sekar, E. Srinivasan, A. Amarnath, H. Pengyong & R. Rajasekaran
Pages: 13278-13290
Published online: 06 Oct 2021
AbstractforMolecular simulation unravels the amyloidogenic misfolding of nascent ApoA1 protein, driven by deleterious point mutations occurring in between 170–178 hotspot region | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 148 Views
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Article
Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins
Essam S. A. E. H. Khattab, Ahmed Ragab, Mahmoud A. Abol-Ftouh & Ahmed A. Elhenawy
Pages: 13291-13309
Published online: 14 Oct 2021
AbstractforTherapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins | Full Text | References | PDF (10.3 MB) | EPUB | Supplemental
  • 1328 Views
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Article
Computational studies reveal co-occurrence of two mutations in IL7R gene of high-grade serous carcinoma patients
Rucha M. Wadapurkar, Aruna Sivaram & Renu Vyas
Pages: 13310-13324
Published online: 16 Oct 2021
AbstractforComputational studies reveal co-occurrence of two mutations in IL7R gene of high-grade serous carcinoma patients | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 143 Views
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Article
Site specific interactions of amino acids with (ZnO)12 cluster: Density functional approach
B. Keshav Rao
Pages: 13325-13333
Published online: 06 Oct 2021
AbstractforSite specific interactions of amino acids with (ZnO)12 cluster: Density functional approach | Full Text | References | PDF (2.1 MB) | EPUB
  • 203 Views
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Article
Effective prediction of heart disease using hybrid ensemble deep learning and tunicate swarm algorithm
Jaishri Wankhede, Palaniappan Sambandam & Magesh Kumar
Pages: 13334-13345
Published online: 18 Oct 2021
AbstractforEffective prediction of heart disease using hybrid ensemble deep learning and tunicate swarm algorithm | Full Text | References | PDF (1.6 MB) | EPUB
  • 246 Views
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Letter to the Editor

Influence of stabilizing osmolytes on hen egg white lysozyme fibrillation
Jarosław Wawer, Emilia Kaczkowska, Jakub Karczewski, Danuta Augustin-Nowacka & Joanna Krakowiak
Pages: 13346-13353
Published online: 08 Oct 2021
AbstractforInfluence of stabilizing osmolytes on hen egg white lysozyme fibrillation | Full Text | References | PDF (1.6 MB) | EPUB
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