Journal of Biomolecular Structure and Dynamics, Volume 39, Issue 13 (2021)

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Journal of Biomolecular Structure and Dynamics, Volume 39, Issue 13 (2021)

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Research Articles

Article
Biophysical insights into the interaction of human serum albumin with Cassia fistula leaf extracts inspired biogenic potent antibacterial and anticancerous gold nanoparticles
Maidul Beg, Anukul Maji, Sk Nayim, Mt Nasima Aktara, Nandan Kumar Sahoo, Gopal Chandra Jana, Md. Maidul Islam & Maidul Hossain
Pages: 4567-4581
Published online: 22 Jun 2020
AbstractforBiophysical insights into the interaction of human serum albumin with Cassia fistula leaf extracts inspired biogenic potent antibacterial and anticancerous gold nanoparticles | Full Text | References | PDF (3 MB) | EPUB
  • 225 Views
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Article
Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19
Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Rajaram Abhirami, Evzen Boura & Sanjeev Kumar Singh
Pages: 4582-4593
Published online: 22 Jun 2020
AbstractforStructure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19 | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 5931 Views
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Article
Ethnomedicines of Indian origin for combating COVID-19 infection by hampering the viral replication: using structure-based drug discovery approach
Selvaraj Alagu Lakshmi, Raja Mohamed Beema Shafreen, Arumugam Priya & Karutha Pandian Shunmugiah
Pages: 4594-4609
Published online: 23 Jun 2020
AbstractforEthnomedicines of Indian origin for combating COVID-19 infection by hampering the viral replication: using structure-based drug discovery approach | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 4482 Views
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Article
Constituents of buriti oil (Mauritia flexuosa L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics
Allan N. Costa, Ézio R. A. de Sá, Roosevelt D. S. Bezerra, Janilson L. Souza & Francisco das C. A. Lima
Pages: 4610-4617
Published online: 22 Jun 2020
AbstractforConstituents of buriti oil (Mauritia flexuosa L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics | Full Text | References | PDF (2 MB) | EPUB
  • 3949 Views
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Article
In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2
D. S. N. B. K. Prasanth, Manikanta Murahari, Vivek Chandramohan, Siva Prasad Panda, Lakshmana Rao Atmakuri & Chakravarthi Guntupalli
Pages: 4618-4632
Published online: 22 Jun 2020
AbstractforIn silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2 | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 6528 Views
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Article
Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study
Elham Tazikeh-Lemeski, Sajad Moradi, Rahim Raoufi, Mohsen Shahlaei, Mehr Ali Mahmood Janlou & Samaneh Zolghadri
Pages: 4633-4646
Published online: 23 Jun 2020
AbstractforTargeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study | Full Text | References | PDF (3.3 MB) | EPUB
  • 3816 Views
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Article
Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target
K. G. Arun, C. S Sharanya, J. Abhithaj, Dileep Francis & C. Sadasivan
Pages: 4647-4658
Published online: 22 Jun 2020
AbstractforDrug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 3978 Views
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Article
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)
Abbas Khan, Syed Shujait Ali, Muhammad Tahir Khan, Shoaib Saleem, Arif Ali, Muhammad Suleman, Zainib Babar, Athar Shafiq, Mazhar Khan & Dong-Qing Wei
Pages: 4659-4670
Published online: 18 Jun 2020
AbstractforCombined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro) | Full Text | References | PDF (3 MB) | EPUB
  • 3791 Views
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Article
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation
Durgesh Kumar, Kamlesh Kumari, Vijay Kumar Vishvakarma, Abhilash Jayaraj, Dhiraj Kumar, Venkatesh Kumar Ramappa, Rajan Patel, Vinod Kumar, Sujata K. Dass, Ramesh Chandra & Prashant Singh
Pages: 4671-4685
Published online: 22 Jun 2020
AbstractforPromising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation | Full Text | References | PDF (3.3 MB) | EPUB
  • 4221 Views
  • 27 CrossRef citations
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Article
Identification of bioactive compounds from Glycyrrhiza glabra as possible inhibitor of SARS-CoV-2 spike glycoprotein and non-structural protein-15: a pharmacoinformatics study
Saurabh K. Sinha, Satyendra K. Prasad, Md Ataul Islam, Shailendra S. Gurav, Rajesh B. Patil, Nora Abdullah AlFaris, Tahany Saleh Aldayel, Nora M. AlKehayez, Saikh Mohammad Wabaidur & Anshul Shakya
Pages: 4686-4700
Published online: 18 Jun 2020
AbstractforIdentification of bioactive compounds from Glycyrrhiza glabra as possible inhibitor of SARS-CoV-2 spike glycoprotein and non-structural protein-15: a pharmacoinformatics study | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 5843 Views
  • 55 CrossRef citations
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Article
Remdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease – in silico approach
Vankudavath Raju Naik, Manne Munikumar, Ungarala Ramakrishna, Medithi Srujana, Giridhar Goudar, Pittla Naresh, Boiroju Naveen Kumar & Rajkumar Hemalatha
Pages: 4701-4714
Published online: 22 Jun 2020
AbstractforRemdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease – in silico approach | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 3288 Views
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Article
Neuroprotective effect of Umbelliferone against Cerebral ischemia/Reperfusion induced neurological deficits: in-vivo and in-silico studies
Sen Liang, Zhaoyao Chen, Hui Li, Zhilan Cang, Kailin Yin, Minghua Wu & Shouzhen Luo
Pages: 4715-4725
Published online: 19 Jun 2020
AbstractforNeuroprotective effect of Umbelliferone against Cerebral ischemia/Reperfusion induced neurological deficits: in-vivo and in-silico studies | Full Text | References | PDF (2.6 MB) | EPUB
  • 182 Views
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Article
Investigation of HDAC8-ligands’ intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents
Varun Dewaker, Ajay K. Srivastava, Ashish Arora & Yenamandra S. Prabhakar
Pages: 4726-4751
Published online: 24 Jun 2020
AbstractforInvestigation of HDAC8-ligands’ intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 449 Views
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Article
Theoretical studies on 1,4-dihydropyridine derivatives as P-glycoprotein allosteric inhibitors: insights on symmetry and stereochemistry
Shirin Mollazadeh, Farzin Hadizadeh & Ricardo J. Ferreira
Pages: 4752-4763
Published online: 23 Jun 2020
AbstractforTheoretical studies on 1,4-dihydropyridine derivatives as P-glycoprotein allosteric inhibitors: insights on symmetry and stereochemistry | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 245 Views
  • 4 CrossRef citations
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Article
Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors
Sk. Abdul Amin, Kalyan Ghosh, Shovanlal Gayen & Tarun Jha
Pages: 4764-4773
Published online: 22 Jun 2020
AbstractforChemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 7078 Views
  • 56 CrossRef citations
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Article
Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation
Pallab Kar, Neeta Raj Sharma, Bhupender Singh, Arnab Sen & Ayan Roy
Pages: 4774-4785
Published online: 19 Jun 2020
AbstractforNatural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 3945 Views
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Article
Development of methylthiosemicarbazones as new reversible monoamine oxidase-B inhibitors for the treatment of Parkinson’s disease
Githa Elizabeth Mathew, Jong Min Oh, Kumar Mohan, Anandkumar Tengli, Bijo Mathew & Hoon Kim
Pages: 4786-4794
Published online: 26 Jun 2020
AbstractforDevelopment of methylthiosemicarbazones as new reversible monoamine oxidase-B inhibitors for the treatment of Parkinson’s disease | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 234 Views
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Article
Evaluation of the interaction of novel tyrosine kinase inhibitor apatinib mesylate with bovine serum albumin using spectroscopies and theoretical calculation approaches
Song-Bo Kou, Zhen-Yi Lin, Bao-Li Wang, Jie-Hua Shi & Ying-Xin Liu
Pages: 4795-4806
Published online: 22 Jun 2020
AbstractforEvaluation of the interaction of novel tyrosine kinase inhibitor apatinib mesylate with bovine serum albumin using spectroscopies and theoretical calculation approaches | Full Text | References | PDF (2.7 MB) | EPUB
  • 107 Views
  • 12 CrossRef citations
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Article
In silico structure prediction, molecular docking and dynamic simulation studies on G Protein-Coupled Receptor 116: a novel insight into breast cancer therapy
Indiraleka Muthiah, Karthikeyan Rajendran, Premnath Dhanaraj & Sugumari Vallinayagam
Pages: 4807-4815
Published online: 25 Jun 2020
AbstractforIn silico structure prediction, molecular docking and dynamic simulation studies on G Protein-Coupled Receptor 116: a novel insight into breast cancer therapy | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 619 Views
  • 5 CrossRef citations
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Article
In silico identification of natural fungicide from Melia azedarach against isocitrate lyase of Fusarium graminearum
Tanuja Joshi, Tushar Joshi, Priyanka Sharma, Hemlata Pundir & Subhash Chandra
Pages: 4816-4834
Published online: 22 Jun 2020
AbstractforIn silico identification of natural fungicide from Melia azedarach against isocitrate lyase of Fusarium graminearum | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 341 Views
  • 8 CrossRef citations
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Article
Study on the binding of sulfaclozine sodium monohydrate with bovine and human serum albumins using multi-spectroscopy and molecular docking
Xu Li, Xiaoyue Sun, Rui Zhao, Di Shao & Shuyun Bi
Pages: 4835-4844
Published online: 24 Jun 2020
AbstractforStudy on the binding of sulfaclozine sodium monohydrate with bovine and human serum albumins using multi-spectroscopy and molecular docking | Full Text | References | PDF (2.3 MB) | EPUB
  • 140 Views
  • 2 CrossRef citations
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Article
Five new complexes with deferiprone and N,N-donor ligands: evaluation of cytotoxicity against breast cancer MCF-7 cell line and HSA-binding determination
Fatemeh Delavar Mendi, Amir Sh. Saljooghi, Mohammad Ramezani, Rafal Kruszynski, Morgane Poupon, Monika Kucerakova, Volker Huch, Pawel Socha, Maryam Babaei & Mona Alibolandi
Pages: 4845-4858
Published online: 24 Jun 2020
AbstractforFive new complexes with deferiprone and N,N-donor ligands: evaluation of cytotoxicity against breast cancer MCF-7 cell line and HSA-binding determination | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 249 Views
  • 2 CrossRef citations
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Article
Unexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies
Jihad Sebhaoui, Youness El Bakri, Chin-Hung Lai, Subramani Karthikeyan, El Hassane Anouar, Joel T. Mague & El Mokhtar Essassi
Pages: 4859-4877
Published online: 23 Jun 2020
AbstractforUnexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies | Full Text | References | PDF (5 MB) | EPUB | Supplemental
  • 112 Views
  • 3 CrossRef citations
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Article
Immunoinformatics study to search epitopes of spike glycoprotein from SARS-CoV-2 as potential vaccine
Ramírez-Salinas Gema Lizbeth, García-Machorro Jazmín, Correa-Basurto José & Martínez-Archundia Marlet
Pages: 4878-4892
Published online: 25 Jun 2020
AbstractforImmunoinformatics study to search epitopes of spike glycoprotein from SARS-CoV-2 as potential vaccine | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 1737 Views
  • 11 CrossRef citations
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Article
In silico identification of therapeutic compounds against microRNA targets in drug-resistant pancreatic ductal adenocarcinoma
Imlimaong Aier, Rahul Semwal, Anju Sharma & Pritish Kumar Varadwaj
Pages: 4893-4901
Published online: 24 Jun 2020
AbstractforIn silico identification of therapeutic compounds against microRNA targets in drug-resistant pancreatic ductal adenocarcinoma | Full Text | References | PDF (1.7 MB) | EPUB
  • 164 Views
  • 1 CrossRef citations
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Article
Fluorescence anisotropy studies on the Hoechst 33258-DNA interaction: the solvent effect
Karen Yu. Amirbekyan, Gohar A. Shahinyan, Heghine H. Ghazoyan, Hasmik R. Sargsyan & Shiraz A. Markarian
Pages: 4902-4906
Published online: 22 Jun 2020
AbstractforFluorescence anisotropy studies on the Hoechst 33258-DNA interaction: the solvent effect | Full Text | References | PDF (978.6 KB) | EPUB | Supplemental
  • 226 Views
  • 2 CrossRef citations
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Article
Comparative structural and functional analysis of STL and SLL, chitin-binding lectins from Solanum spp.
Monika Jain, Jayaraman Muthukumaran & Amit Kumar Singh
Pages: 4907-4922
Published online: 22 Jun 2020
AbstractforComparative structural and functional analysis of STL and SLL, chitin-binding lectins from Solanum spp. | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 130 Views
  • 5 CrossRef citations
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Article
Dynamics and conformational propensities of staphylococcal CntA
Zain Ul Abideen, Ashfaq Ahmad, Muhammad Usman, Sidra Majaz, Waqar Ali, Shumaila Noreen, Tariq Mahmood & Faisal Nouroz
Pages: 4923-4935
Published online: 23 Jun 2020
AbstractforDynamics and conformational propensities of staphylococcal CntA | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 229 Views
  • 1 CrossRef citations
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Article
Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro
Mubarak A. Alamri, Muhammad Tahir ul Qamar, Muhammad Usman Mirza, Rajendra Bhadane, Safar M. Alqahtani, Iqra Muneer, Matheus Froeyen & Outi M. H. Salo-Ahen
Pages: 4936-4948
Published online: 24 Jun 2020
AbstractforPharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 5176 Views
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