Journal of Biomolecular Structure and Dynamics, Volume 38, Issue 18 (2020)

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Journal of Biomolecular Structure and Dynamics, Volume 38, Issue 18 (2020)

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Research Articles

Article
Identification of potential drug-like molecules for inhibition of the inflammatory activity of cyclooxygenase-2
Arun Bahadur Gurung, Aibanjiedlang Laso & Atanu Bhattacharjee
Pages: 5293-5306
Published online: 09 Dec 2019
AbstractforIdentification of potential drug-like molecules for inhibition of the inflammatory activity of cyclooxygenase-2 | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 478 Views
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Article
Identification of novel flavonoid inhibitor of Catechol-O-Methyltransferase enzyme by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations
Hunday Govindasamy, Sivanandam Magudeeswaran & Kumaradhas Poomani
Pages: 5307-5319
Published online: 23 Dec 2019
AbstractforIdentification of novel flavonoid inhibitor of Catechol-O-Methyltransferase enzyme by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 307 Views
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Article
Discovery and identification of putative adenosine kinase inhibitors as potential anti-epileptic agents from structural insights
Pakhuri Mehta & Ruchi Malik
Pages: 5320-5337
Published online: 09 Dec 2019
AbstractforDiscovery and identification of putative adenosine kinase inhibitors as potential anti-epileptic agents from structural insights | Full Text | References | PDF (5 MB) | EPUB | Supplemental
  • 224 Views
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Article
Design potential selective inhibitors for human leukocyte common antigen-related (PTP-LAR) with fragment replace approach
Jing-Wei Wu, Huan Zhang, Wei-Ya Li, Xue Tang, Hong-Lian Li, Xin-Hua Lu, Zhi-Hui Zheng, Ying Ma & Run-Ling Wang
Pages: 5338-5348
Published online: 09 Dec 2019
AbstractforDesign potential selective inhibitors for human leukocyte common antigen-related (PTP-LAR) with fragment replace approach | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 181 Views
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Article
Mining of potential dipeptidyl peptidase-IV inhibitors as anti-diabetic agents using integrated in silico approaches
Shweta Sharma, Shubham Srivastava, Apeksha Shrivastava, Ruchi Malik, Faisal Almalki, Khalid Saifullah, Mohammad Mumtaz Alam, Mohammad Shaqiquzzaman, Shakir Ali & Mymoona Akhter
Pages: 5349-5361
Published online: 18 Dec 2019
AbstractforMining of potential dipeptidyl peptidase-IV inhibitors as anti-diabetic agents using integrated in silico approaches | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 201 Views
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Article
An exclusive computational insight toward molecular mechanism of MMV007571, a multitarget inhibitor of Plasmodium falciparum
Ravi Rawat & Saurabh M. Verma
Pages: 5362-5373
Published online: 09 Dec 2019
AbstractforAn exclusive computational insight toward molecular mechanism of MMV007571, a multitarget inhibitor of Plasmodium falciparum | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 280 Views
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Article
Energy-optimized pharmacophore coupled virtual screening in the discovery of quorum sensing inhibitors of LasR protein of Pseudomonas aeruginosa
Zulkar Nain, Sifat Bin Sayed, Mohammad Minnatul Karim, Md Ariful Islam & Utpal Kumar Adhikari
Pages: 5374-5388
Published online: 12 Dec 2019
AbstractforEnergy-optimized pharmacophore coupled virtual screening in the discovery of quorum sensing inhibitors of LasR protein of Pseudomonas aeruginosa | Full Text | References | PDF (3.4 MB) | EPUB
  • 345 Views
  • 19 CrossRef citations
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Article
Interactions of tetracyclines with milk allergenic protein (casein): a molecular and biological approach
Maria Dayanne de A. Dantas, Marina de Magalhães Silva, Osmar Nascimento Silva, Octavio Luiz Franco, Isabel Cristina Marques Fensterseifer, Humberto de Araújo Tenório, Hugo Juarez V. Pereira, Isis M. Figueiredo & Josué Carinhanha C. Santos
Pages: 5389-5400
Published online: 18 Dec 2019
AbstractforInteractions of tetracyclines with milk allergenic protein (casein): a molecular and biological approach | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 360 Views
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Article
Computational investigation reveals Picrasidine C as selective PPARα lead: binding pattern, selectivity mechanism and ADME/tox profile
Fangfei Li, Hanxun Wang, Ying Wang, Shasha Feng, Baichun Hu, Xiangyu Zhang, Jian Wang, Wei Li & Maosheng Cheng
Pages: 5401-5418
Published online: 12 Dec 2019
AbstractforComputational investigation reveals Picrasidine C as selective PPARα lead: binding pattern, selectivity mechanism and ADME/tox profile | Full Text | References | PDF (5.9 MB) | EPUB | Supplemental
  • 219 Views
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Article
Molecular dynamics and computational study of Mannich-based coumarin derivatives: potent tyrosine kinase inhibitor
Chita Ranjan Sahoo, Sudhir Kumar Paidesetty, Budheswar Dehury & Rabindra Nath Padhy
Pages: 5419-5428
Published online: 18 Dec 2019
AbstractforMolecular dynamics and computational study of Mannich-based coumarin derivatives: potent tyrosine kinase inhibitor | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 410 Views
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Article
A new chiral boron-dipyrromethene (BODIPY)-based fluorescent probe: molecular docking, DFT, antibacterial and antioxidant approaches
Rua B. Alnoman, Shazia Parveen, Mohamad Hagar, Hoda A. Ahmed & Julian G. Knight
Pages: 5429-5442
Published online: 19 Dec 2019
AbstractforA new chiral boron-dipyrromethene (BODIPY)-based fluorescent probe: molecular docking, DFT, antibacterial and antioxidant approaches | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 936 Views
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Article
Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins
M. Alcolea Palafox, S. M. Chalanchi, J. Isasi, R. Premkumar, A. Milton Franklin Benial & V. K. Rastogi
Pages: 5443-5463
Published online: 10 Jan 2020
AbstractforEffect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 178 Views
  • 7 CrossRef citations
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Article
Discovery of novel serine/threonine protein phosphatase 1 inhibitors from traditional Chinese medicine through virtual screening and biological assays
Yehua Zhu, Yi Gao, Xinjie Sun, Chao Wang, Xiyan Rui, Dongjuan Si, Junru Zhu, Wei Li & Jian Liu
Pages: 5464-5473
Published online: 20 Dec 2019
AbstractforDiscovery of novel serine/threonine protein phosphatase 1 inhibitors from traditional Chinese medicine through virtual screening and biological assays | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 197 Views
  • 4 CrossRef citations
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Article
Methylglyoxal modification reduces the sensitivity of hen egg white lysozyme to stress-induced aggregation: Insight into the anti-amyloidogenic property of α-dicarbonyl compound
Sauradipta Banerjee
Pages: 5474-5487
Published online: 20 Dec 2019
AbstractforMethylglyoxal modification reduces the sensitivity of hen egg white lysozyme to stress-induced aggregation: Insight into the anti-amyloidogenic property of α-dicarbonyl compound | Full Text | References | PDF (2.9 MB) | EPUB
  • 181 Views
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Article
In-silico design of peptide inhibitors of K-Ras target in cancer disease
Mehreen Ghufran, Ashfaq Ur Rehman, Masaud Shah, Muhammad Ayaz, Ho Leung Ng & Abdul Wadood
Pages: 5488-5499
Published online: 23 Dec 2019
AbstractforIn-silico design of peptide inhibitors of K-Ras target in cancer disease | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 652 Views
  • 28 CrossRef citations
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Article
Phytomolecules against bacterial biofilm and efflux pump: an in silico and in vitro study
Rishabh Jhanji, Vipin Bhati, Arti Singh & Anoop Kumar
Pages: 5500-5512
Published online: 27 Dec 2019
AbstractforPhytomolecules against bacterial biofilm and efflux pump: an in silico and in vitro study | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 321 Views
  • 15 CrossRef citations
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Article
Essential elements regulating HDAC8 inhibition: a classification based structural analysis and enzyme-inhibitor interaction study of hydroxamate based HDAC8 inhibitors
Suvankar Banerjee, Sk. Abdul Amin, Nilanjan Adhikari & Tarun Jha
Pages: 5513-5525
Published online: 23 Dec 2019
AbstractforEssential elements regulating HDAC8 inhibition: a classification based structural analysis and enzyme-inhibitor interaction study of hydroxamate based HDAC8 inhibitors | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 182 Views
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Article
Identification of a C2-symmetric diol based human immunodeficiency virus protease inhibitor targeting Zika virus NS2B-NS3 protease
Dario Akaberi, Praveen K. Chinthakindi, Amanda Båhlström, Navaneethan Palanisamy, Anja Sandström, Åke Lundkvist & Johan Lennerstrand
Pages: 5526-5536
Published online: 27 Dec 2019
AbstractforIdentification of a C2-symmetric diol based human immunodeficiency virus protease inhibitor targeting Zika virus NS2B-NS3 protease | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 2381 Views
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Open Access

Letters to the Editor

Letter
Computational insight into the conformational transition of human toll-like receptor 8 in the agonist-induced activation processes
Shuheng Huang, Hu Mei, Linxin Chen, Tingting Shi, Zuyin Kuang, Yu Heng, Yonghong Zhang & Laichun Lu
Pages: 5537-5543
Published online: 12 Dec 2019
AbstractforComputational insight into the conformational transition of human toll-like receptor 8 in the agonist-induced activation processes | Full Text | References | PDF (1.8 MB) | EPUB
  • 141 Views
  • 1 CrossRef citations
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Letter
Association of leucine-rich repeat kinase 2 gene rs10878307 polymorphism and Parkinson’s disease risk in South India—A meta-analysis and molecular dynamics simulation
Basil Kuriakose, Subramaniyan K, Akram Husain RS, Velusamy S, Arunan A, Suresh Kumar, Ram Murugesan, Ramakrishnan V & Shiek SSJ Ahmed
Pages: 5544-5552
Published online: 12 Dec 2019
AbstractforAssociation of leucine-rich repeat kinase 2 gene rs10878307 polymorphism and Parkinson’s disease risk in South India—A meta-analysis and molecular dynamics simulation | Full Text | References | PDF (1.8 MB) | EPUB
  • 129 Views
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