Design and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro-Reference-Cited by-同舟云学术

Design and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro

Published:2021-07-26 Issue: Volume: Page:1-16
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Basha G. Mahaboob¹,Parulekar Rishikesh S.²^ORCID,Al-Sehemi Abdullah G.³⁴^ORCID,Pannipara Mehboobali³⁴^ORCID,Siddaiah Vidavalur¹,Kumari Sunanda⁵,Choudhari Prafulla B.²^ORCID,Tamboli Yasinalli⁶^ORCID

Affiliation:

1. Department of Organic Chemistry, Foods, Drugs and Water, College of Science and Technology, Andhra University, Visakhapatnam, India

2. Department of Pharmaceutical Chemistry, BharatiVidyapeeth College of Pharmacy, Kolhapur, India

3. Research Center for Advanced Materials Science, King Khalid University, Abha, Saudi Arabia

4. Department of Chemistry, King Khalid University, Abha, Saudi Arabia

5. Department of Microbiology, Andhra University, Visakhapatnam, India

6. School of Chemical Sciences, SRTM University, Nanded, India

Funder

Institute of research and consulting studies at King Khalid University

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2021.1955742

Reference46 articles.

1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Current Perspective of Antiviral Strategies against COVID-19

3. CC CKR5: A RANTES, MIP-1α, MIP-1β Receptor as a Fusion Cofactor for Macrophage-Tropic HIV-1

4. Potential of NO donor furoxan as SARS-CoV-2 main protease (Mpro) inhibitors: in silico analysis

5. QSAR Modeling of SARS‐CoV MproInhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2

Cited by 9 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. Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy;ACS Omega;2024-03-28

2. Computational and in vitro screening validates the repositioning potential of Coxibs as anti-fibrotic agents;Journal of Biomolecular Structure and Dynamics;2024-03-03

3. High-throughput computational screening for identification of potential hits against bacterial Acriflavine resistance protein B (AcrB) efflux pump;Journal of Biomolecular Structure and Dynamics;2024-01-24

4. Decoding molecular mechanism of species-selective targeting of fungal versus human HSP90 using multiple replica molecular dynamics simulations and binding free energy calculations;Journal of Biomolecular Structure and Dynamics;2023-10-18

5. Identification of potential biogenic chalcones against antibiotic resistant efflux pump (AcrB) via computational study;Journal of Biomolecular Structure and Dynamics;2023-06-20