Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation-Reference-Cited by-同舟云学术

Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation

Published:2020-04-07 Issue:7 Volume:39 Page:2338-2351
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Bharadwaj Shiv¹,Rao Akhilesh Kumar²,Dwivedi Vivek Dhar³^ORCID,Mishra Sarad Kumar⁴,Yadava Umesh²^ORCID

Affiliation:

1. Sabanci University Nanotechnology Research and Application Center, Istanbul, Turkey

2. Department of Physics, Deen Dayal Upadhyay Gorakhpur University, Gorakhpur, India

3. Centre for Bioinformatics, Computational and Systems Biology, Pathfinder Research and Training Foundation, Greater Noida, India

4. Department of Biotechnology, Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2020.1747545

Reference68 articles.

1. Identification of a C2-symmetric diol based human immunodeficiency virus protease inhibitor targeting Zika virus NS2B-NS3 protease

2. Computational aided mechanistic understanding of Camellia sinensis bioactive compounds against co‐chaperone p23 as potential anticancer agent

3. Discovery of Ganoderma lucidum triterpenoids as potential inhibitors against Dengue virus NS2B-NS3 protease

4. Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters

5. Detection and sequencing of Zika virus from amniotic fluid of fetuses with microcephaly in Brazil: a case study

Cited by 31 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Natural antiretroviral compounds as the inhibitors of the SARS-CoV-2 M protein;Journal of Molecular Liquids;2024-10

2. Role of Alkannin in the Therapeutic Targeting of Protein-Tyrosine Phosphatase 1B and Aldose Reductase in Type 2 Diabetes: An In Silico and In Vitro Evaluation;ACS Omega;2024-08-18

3. Identification of Novel Non-Nucleoside Inhibitors of Zika Virus NS5 Protein Targeting MTase Activity;International Journal of Molecular Sciences;2024-02-19

4. Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder;PLOS ONE;2024-01-16

5. Computational exploration of Zika virus RNA-dependent RNA polymerase inhibitors: a promising antiviral drug discovery approach;Journal of Biomolecular Structure and Dynamics;2023-12-12