In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enz
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ORIGINAL RESEARCH
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme Nayim Sepay 1 & Nadir Sepay 2 & Ashique Al Hoque 3 & Rina Mondal 4 & Umesh Chandra Halder 1 & Mohd. Muddassir 5 Received: 5 March 2020 / Accepted: 13 April 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Novel coronavirus, 2019-nCoV is a danger to the world and is spreading rapidly. Very little structural information about 2019-nCoV make this situation more difficult for drug designing. Benzylidenechromanones, naturally occurring oxygen heterocyclic compounds, having capability to inhibit various protein and receptors, have been designed here to block mutant variety of coronavirus main protease enzyme (SARC-CoV-2 Mpro) isolated from 2019-nCoV with the assistance of molecular docking, bioinformatics and molecular electrostatic potential. (Z)-3-(4′-chlorobenzylidene)-thiochroman-4one showed highest binding affinity to the protein. Binding of a compound to this protein actually inhibits the replication and transcription of the virus and, ultimately, stop the virus multiplication. Incorporation of any functional groups to the basic benzylidenechromanones enhances their binding ability. Chloro and bromo substitutions amplify the binding affinity. ADME studies of all these compounds indicate they are lipophilic, high gastro intestine absorbable and blood-brain barrier permeable. The outcome reveals that the investigated benzylidenechromanones can be examined in the case of 2019-nCoV as potent inhibitory drug of SARC-CoV-2 Mpro, for their strong inhibition ability, high reactivity and effective pharmacological properties. Keywords Novel coronavirus . SARC-CoV-2 Mpro . Benzylidenechromanones . ADME . DFT . Docking
Introduction Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01537-5) contains supplementary material, which is available to authorized users. * Nayim Sepay [email protected] * Umesh Chandra Halder [email protected] 1
Department of Chemistry, Jadavpur University, Kolkata 700032, India
2
Plant Biotechnology Laboratory, Post Graduate Department of Botany, Ramakrishna Mission Vivekananda Centenary College, Rahara, Kolkata 700118, India
3
Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India
4
Department of Chemistry, Uluberia College, Howrah, West Bengal 711 315, India
5
Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
In this time, the entire world is facing a threat of a new coronavirus, 2019-nCoV. It first appeared in the Wuhan province of China and spread rapidly in the different parts of the world. According to WHO, there is 1,133,758 confirmed cases of 2019-nCoV infection with 82,061 new case and 62,784 deaths found around the globe, as of 5th April 2020 [1]. Only 9096 patients were recovered and the rate of infection is much higher than that of recovery. At this moment, instigation for
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