Abrogation of SARS-CoV-2 interaction with host (NRP1) neuropilin-1 receptor through high-affinity marine natural compounds to curtail the infectivity: A structural-dynamics data.

Autor: Humayun F; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, PR China. Electronic address: fahadhamayun@sjtu.edu.cn., Khan A; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, PR China. Electronic address: abbaskhan@sjtu.edu.cn., Ahmad S; Department of Health and Biological Sciences, Abasyn University, Khyber Pakhtunkhwa, Pakistan. Electronic address: sahmad@bs.qau.edupk., Yuchen W; Beijing 161 High School, No. 94, Nanheng West Street, Xicheng District, Beijing, PR China. Electronic address: 772961234@qq.com., Wei G; Yangpu High School, Yangpu, Shanghai, PR China. Electronic address: 2178970883@qq.com., Nizam-Uddin N; Biomedical Engineering Department, HITEC University, Taxila, Pakistan. Electronic address: nizam.uddin@hitecuni.edu.pk., Hussain Z; Center for Biotechnology and Microbiology, University of Swat, Swat, KP, Pakistan., Khan W; Center for Biotechnology and Microbiology, University of Swat, Swat, KP, Pakistan., Zaman N; Center for Biotechnology and Microbiology, University of Swat, Swat, KP, Pakistan., Rizwan M; Center for Biotechnology and Microbiology, University of Swat, Swat, KP, Pakistan., Waseem M; Faculty of Rehabilitation and Allied Health Science, Riphah International University, Islamabad, Pakistan., Wei DQ; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, PR China; Peng Cheng Laboratory, Vanke Cloud City Phase I Building 8, Xili Street, Nashan District, Shenzhen, Guangdong, 518055, PR China; State Key Laboratory of Microbial Metabolism, Shanghai-Islamabad-Belgrade Joint Innovation Center on Antibacterial Resistances, Joint Laboratory of International Cooperation in Metabolic and Developmental Sciences, Ministry of Education and School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200030, PR China. Electronic address: dqwei@sjtu.edu.cn.
Jazyk: angličtina
Zdroj: Computers in biology and medicine [Comput Biol Med] 2022 Feb; Vol. 141, pp. 104714. Date of Electronic Publication: 2021 Jul 31.
DOI: 10.1016/j.compbiomed.2021.104714
Abstrakt: The evolution of new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants around the globe has made the coronavirus disease 2019 (COVID-19) pandemic more worrisome, pressuring the health care system and resulting in an increased mortality rate. Recent studies recognized neuropilin-1 (NRP1) as a key facilitator in the invasion of the new SARS-CoV-2 into the host cell. Therefore, it is considered an imperative drug target for the treatment of COVID-19. Hence, a thorough analysis was needed to understand the impact and to guide new therapeutics development. In this study, we used structural and biomolecular simulation techniques to identify novel marine natural products which could block this receptor and stop the virus entry. We discovered that the binding affinity of CMNPD10175, CMNPD10017, CMNPD10114, CMNPD10115, CMNPD10020. CMNPD10018, CMNPD10153, CMNPD10149 CMNPD10464 and CMNPD10019 were substantial during the virtual screening (VS). We further explored these compounds by analyzing their absorption, distribution, metabolism, and excretion and toxicity (ADMET) properties and structural-dynamics features. Free energy calculations further established that all the compounds exhibit stronger binding energy for NRP1. Consequently, we hypothesized that these compounds might be the best lead candidates for therapeutic interventions hindering virus binding to the host cell. This study provides a strong impetus to develop novel drugs against the SARS-CoV-2 by targeting NRP1.
(Copyright © 2021 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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