Journal of Biomolecular Structure and Dynamics, Volume 39, Issue 12 (2021)

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Journal of Biomolecular Structure and Dynamics, Volume 39, Issue 12 (2021)

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Research Articles

Article
Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19
Anshuman Chandra, Vaishali Gurjar, Imteyaz Qamar & Nagendra Singh
Pages: 4201-4211
Published online: 09 Jun 2020
AbstractforIdentification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19 | Full Text | References | PDF (2.3 MB) | EPUB
  • 4317 Views
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Article
Synthesis, molecular modelling, FT-IR, Raman and NMR characterization, molecular docking and ADMET study of new nickel(II) complex with an N4-tetradentate thiosemicarbazone
Songül Eğlence-Bakır, Sefa Celik, Musa Şahin, Aysen E. Ozel, Sevim Akyuz & Bahri Ülküseven
Pages: 4212-4224
Published online: 11 Jun 2020
AbstractforSynthesis, molecular modelling, FT-IR, Raman and NMR characterization, molecular docking and ADMET study of new nickel(II) complex with an N4-tetradentate thiosemicarbazone | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 562 Views
  • 8 CrossRef citations
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Article
Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment
Sajjad Ahmad, Hyder Wajid Abbasi, Sara Shahid, Sana Gul & Sumra Wajid Abbasi
Pages: 4225-4233
Published online: 12 Jun 2020
AbstractforMolecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment | Full Text | References | PDF (1.9 MB) | EPUB
  • 8349 Views
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Article
Molecular dynamics studies of dog prion protein wild-type and its D159N mutant
Jiapu Zhang
Pages: 4234-4242
Published online: 16 Jun 2020
AbstractforMolecular dynamics studies of dog prion protein wild-type and its D159N mutant | Full Text | References | PDF (1.8 MB) | EPUB
  • 259 Views
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Article
Docking study of chloroquine and hydroxychloroquine interaction with RNA binding domain of nucleocapsid phospho-protein – an in silico insight into the comparative efficacy of repurposing antiviral drugs
Muhammad Amin & Ghazanfar Abbas
Pages: 4243-4255
Published online: 06 Jul 2020
AbstractforDocking study of chloroquine and hydroxychloroquine interaction with RNA binding domain of nucleocapsid phospho-protein – an in silico insight into the comparative efficacy of repurposing antiviral drugs | Full Text | References | PDF (4.1 MB) | EPUB
  • 4120 Views
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Article
Molecular docking of potential cytotoxic alkylating carmustine derivatives 2-chloroethylnitrososulfamides analogues of 2-chloroethylnitrosoureas
Wafa Soudani, Fatima Zohra Hadjadj-Aoul, Mohammed Bouachrine & Hanane Zaki
Pages: 4256-4269
Published online: 16 Jun 2020
AbstractforMolecular docking of potential cytotoxic alkylating carmustine derivatives 2-chloroethylnitrososulfamides analogues of 2-chloroethylnitrosoureas | Full Text | References | PDF (3.8 MB) | EPUB
  • 389 Views
  • 1 CrossRef citations
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Article
Investigating the role of N-terminal domain in phosphodiesterase 4B-inhibition by molecular dynamics simulation
Vidushi Sharma & Sharad Wakode
Pages: 4270-4278
Published online: 19 Jun 2020
AbstractforInvestigating the role of N-terminal domain in phosphodiesterase 4B-inhibition by molecular dynamics simulation | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 181 Views
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Article
Inhibition of fibrillation of human γd-crystallin by a flavonoid morin
Shiwani Rana & Kalyan Sundar Ghosh
Pages: 4279-4289
Published online: 10 Jun 2020
AbstractforInhibition of fibrillation of human γd-crystallin by a flavonoid morin | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 220 Views
  • 4 CrossRef citations
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Article
Bioinformatic and computational analysis for predominant mutations of the Nrf2/Keap1 complex in pediatric leukemia
Dilara Fatma Akın-Balı, Khattab Al-Khafaji, Sedef Hande Aktas & Tugba Taskin-Tok
Pages: 4290-4303
Published online: 16 Jun 2020
AbstractforBioinformatic and computational analysis for predominant mutations of the Nrf2/Keap1 complex in pediatric leukemia | Full Text | References | PDF (4.2 MB) | EPUB
  • 343 Views
  • 2 CrossRef citations
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Article
An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease
Brandon Havranek & Shahidul M. Islam
Pages: 4304-4315
Published online: 16 Jun 2020
AbstractforAn in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 3048 Views
  • 26 CrossRef citations
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Article
Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms
Mark Tristan J. Quimque, Kin Israel R. Notarte, Rey Arturo T. Fernandez, Mark Andrew O. Mendoza, Rhenz Alfred D. Liman, Justin Allen K. Lim, Luis Agustin E. Pilapil, Jehiel Karsten H. Ong, Adriel M. Pastrana, Abbas Khan, Dong-Qing Wei & Allan Patrick G. Macabeo
Pages: 4316-4333
Published online: 16 Jun 2020
AbstractforVirtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 8140 Views
  • 78 CrossRef citations
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Article
Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies
Sanjay Gupta, Atul Kumar Singh, Prem Prakash Kushwaha, Kumari Sunita Prajapati, Mohd Shuaib, Sabyasachi Senapati & Shashank Kumar
Pages: 4334-4345
Published online: 11 Jun 2020
AbstractforIdentification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 5802 Views
  • 84 CrossRef citations
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Article
Synthesis, characterization, theoretical, molecular docking and in vitro biological activity studies of Ru(II) (η6-p-cymene) complexes with novel aniline substituted aroyl selenoureas
Moideen Musthafa, Ramaiah Konakanchi, Rakesh Ganguly, Chandrasekar Balachandran, Shin Aoki & Anandaram Sreekanth
Pages: 4346-4361
Published online: 29 Jun 2020
AbstractforSynthesis, characterization, theoretical, molecular docking and in vitro biological activity studies of Ru(II) (η6-p-cymene) complexes with novel aniline substituted aroyl selenoureas | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 216 Views
  • 6 CrossRef citations
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Article
Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study
Rajesh Ghosh, Ayon Chakraborty, Ashis Biswas & Snehasis Chowdhuri
Pages: 4362-4374
Published online: 22 Jun 2020
AbstractforEvaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 18056 Views
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Article
Cold and distant: structural features of the nucleoprotein complex of a cold-adapted influenza A virus strain
A.V. Shvetsov, D.V. Lebedev, Y.A. Zabrodskaya, A.A. Shaldzhyan, M.A. Egorova, D.S. Vinogradova, A.L. Konevega, A.N. Gorshkov, E.S. Ramsay, A. Radulescu, M.V. Sergeeva, M.A. Plotnikova, A.B. Komissarov, A.S. Taraskin, K.I. Lebedev, Yu.P. Garmay, V.V. Kuznetsov, V.V. Isaev-Ivanov, A.V. Vasin, L.M. Tsybalova & V.V. Egorov
Pages: 4375-4384
Published online: 16 Jun 2020
AbstractforCold and distant: structural features of the nucleoprotein complex of a cold-adapted influenza A virus strain | Full Text | References | PDF (4.7 MB) | EPUB
  • 160 Views
  • 1 CrossRef citations
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Article
Biological and molecular modeling studies on some transition metal(II) complexes of a quinoxaline based ONO donor bishydrazone ligand
Jijo Johnson & C. Justin Dhanaraj
Pages: 4385-4397
Published online: 17 Jun 2020
AbstractforBiological and molecular modeling studies on some transition metal(II) complexes of a quinoxaline based ONO donor bishydrazone ligand | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 178 Views
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Article
Diacetoxy iodobenzene mediated regioselective synthesis and characterization of novel [1,2,4]triazolo[4,3-a]pyrimidines: apoptosis inducer, antiproliferative activities and molecular docking studies
Raj Kamal, Ravinder Kumar, Vipan Kumar, Jitender K. Bhardwaj, Priyanka Saraf, Ajay Kumar, Kritika Pandit, Satwinderjeet Kaur, Prabhakar Chetti & Satyajit Beura
Pages: 4398-4414
Published online: 18 Jun 2020
AbstractforDiacetoxy iodobenzene mediated regioselective synthesis and characterization of novel [1,2,4]triazolo[4,3-a]pyrimidines: apoptosis inducer, antiproliferative activities and molecular docking studies | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 188 Views
  • 8 CrossRef citations
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Article
Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials
Natarajan Arul Murugan, Chitra Jeyaraj Pandian & Jeyaraman Jeyakanthan
Pages: 4415-4426
Published online: 16 Jun 2020
AbstractforComputational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials | Full Text | References | PDF (3.1 MB) | EPUB
  • 12798 Views
  • 56 CrossRef citations
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Open Access
Article
Leucoefdin a potential inhibitor against SARS CoV-2 Mpro
Amit Singh & Abha Mishra
Pages: 4427-4432
Published online: 17 Jun 2020
AbstractforLeucoefdin a potential inhibitor against SARS CoV-2 Mpro | Full Text | References | PDF (1.5 MB) | EPUB
  • 1830 Views
  • 20 CrossRef citations
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Article
Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2
Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Kapil Suchal & Shailendra Handu
Pages: 4433-4448
Published online: 22 Jun 2020
AbstractforVirtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2 | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 2895 Views
  • 27 CrossRef citations
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Article
Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies
Shashank Shekhar Mishra, Shashi Ranjan, Chandra Shekhar Sharma, Hemendra Pratap Singh, Sourav Kalra & Neeraj Kumar
Pages: 4449-4461
Published online: 15 Jul 2020
AbstractforComputational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 2218 Views
  • 19 CrossRef citations
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Article
Structure-based virtual screening, pharmacokinetic prediction, molecular dynamics studies for the identification of novel EGFR inhibitors in breast cancer
Mohan Anbuselvam, Murugesh Easwaran, Arun Meyyazhagan, Jeeva Anbuselvam, Haripriya Kuchi Bhotla, Mathumathy Sivasubramanian, Yamuna Annadurai, Tanushri Kaul, Manikantan Pappusamy & Balamuralikrishnan Balasubramanian
Pages: 4462-4471
Published online: 22 Jun 2020
AbstractforStructure-based virtual screening, pharmacokinetic prediction, molecular dynamics studies for the identification of novel EGFR inhibitors in breast cancer | Full Text | References | PDF (2.1 MB) | EPUB
  • 422 Views
  • 5 CrossRef citations
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Article
In silico analysis of polyphenols and flavonoids for design of human Nav1.7 inhibitors
Sameep Sonvane, Prafulla Choudhari & Omprakash Bhusnuare
Pages: 4472-4479
Published online: 20 Jul 2020
AbstractforIn silico analysis of polyphenols and flavonoids for design of human Nav1.7 inhibitors | Full Text | References | PDF (2 MB) | EPUB
  • 229 Views
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Article
Structure-based identification of natural compound inhibitor against M. tuberculosis thioredoxin reductase: insight from molecular docking and dynamics simulation
Surabhi Lata & Mohd. Akif
Pages: 4480-4489
Published online: 22 Jun 2020
AbstractforStructure-based identification of natural compound inhibitor against M. tuberculosis thioredoxin reductase: insight from molecular docking and dynamics simulation | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 306 Views
  • 5 CrossRef citations
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Article
Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors
Palanisamy Prakash, Durairaj Vijayasarathi, Kuppusamy Selvam, Sengodan Karthi & Rengarajan Manivasagaperumal
Pages: 4490-4500
Published online: 22 Jun 2020
AbstractforPharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors | Full Text | References | PDF (1.3 MB) | EPUB
  • 284 Views
  • 9 CrossRef citations
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Article
In silico molecular modelling, structural dynamics simulation and characterization of antifungal nature of β-glucosidase enzyme from Sechium edule
Neeta Pathaw, Arun Bahadur Gurung, Nikhil Kumar Chrungoo, Atanu Bhattacharjee, Subhra Saikat Roy, Meraj Alam Ansari & Susheel Kumar Sharma
Pages: 4501-4509
Published online: 15 Jul 2020
AbstractforIn silico molecular modelling, structural dynamics simulation and characterization of antifungal nature of β-glucosidase enzyme from Sechium edule | Full Text | References | PDF (1.6 MB) | EPUB
  • 285 Views
  • 1 CrossRef citations
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Article
Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach
Rupesh V. Chikhale, Shailendra S. Gurav, Rajesh B. Patil, Saurabh K. Sinha, Satyendra K. Prasad, Anshul Shakya, Sushant K. Shrivastava, Nilambari S. Gurav & Rupali S. Prasad
Pages: 4510-4521
Published online: 22 Jun 2020
AbstractforSars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 4666 Views
  • 65 CrossRef citations
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Article
Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation
Adnane Aouidate, Adib Ghaleb, Samir Chtita, Mohammed Aarjane, Abdellah Ousaa, Hamid Maghat, Abdelouahid Sbai, M’barek Choukrad, Mohammed Bouachrine & Tahar Lakhlifi
Pages: 4522-4535
Published online: 18 Jun 2020
AbstractforIdentification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation | Full Text | References | PDF (3.9 MB) | EPUB
  • 3786 Views
  • 39 CrossRef citations
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Article
Computational investigation on the effects of pharmaceutical polymers on the structure and dynamics of interleukin2 in heat stress
Sajad Moradi, Saba Mirzaei, Rasool Khosravi, Negin Farhadian, Elnaz Hosseininezhadian koushki & Mohsen Shahlaei
Pages: 4536-4546
Published online: 24 Jun 2020
AbstractforComputational investigation on the effects of pharmaceutical polymers on the structure and dynamics of interleukin2 in heat stress | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 162 Views
  • 2 CrossRef citations
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Review Article

Review Article
Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies
Ashimiyu B. Durojaiye, John-Ross D. Clarke, George A. Stamatiades & Can Wang
Pages: 4547-4554
Published online: 13 Jun 2020
AbstractforRepurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies | Full Text | References | PDF (962 KB) | EPUB
  • 4276 Views
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Express Communication

Article
Cell apoptosis induced by ciprofloxacin based Cu(II) complexes: cytotoxicity, SOD mimic and antibacterial studies
Bhupesh S. Bhatt, Divyang H. Gandhi, Foram U. Vaidya, Chandramani Pathak & Tushar N. Patel
Pages: 4555-4562
Published online: 11 Jun 2020
AbstractforCell apoptosis induced by ciprofloxacin based Cu(II) complexes: cytotoxicity, SOD mimic and antibacterial studies | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 221 Views
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Letter to the Editor

Letter
Interleukin 6 polymorphisms as an indicator of COVID-19 severity in humans
Nikhil Kirtipal & Shiv Bharadwaj
Pages: 4563-4565
Published online: 12 Jun 2020
First Page PreviewforInterleukin 6 polymorphisms as an indicator of COVID-19 severity in humans | Full Text | References | PDF (526.5 KB) | EPUB
  • 3147 Views
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