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-4-one 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.Electronic supplementary materialThe online version of this article (10.1007/s11224-020-01537-5) contains supplementary material, which is available to authorized users.
Highlights
Electronic supplementary material The online version of this article contains supplementary material, which is available to authorized users.In this time, the entire world is facing a threat of a new coronavirus, 2019-nCoV
Instigation for effective, safe and easy synthesisable therapeutics is in high demand [2, 3]
In a critical analysis of the crystal structure of SARC-CoV-2 Mpro, we found that there are two amino acid residues (His41 and Cys145) in the active site, and Cys145 was attached with the peptide-based αβ-unsaturated ketone compound N3 (SARC-CoV-2 Mpro inhibitor, Fig. 2a) through a covalent bond at the β-position by the Michael reaction (Figs. 2a and S2a)
Summary
In this time, the entire world is facing a threat of a new coronavirus, 2019-nCoV. It is found in literature that the benzylidenechromanone has the inhibitory properties to different proteins and receptors like monoamine oxidase, [14] α-glucosidase, [15] efflux pump [16] and 5-lipoxygenase (5-LOX) enzyme [17]. This inspires us to use the benzylidenechromanone in the development of molecules against 2019-nCoV. From the best of our knowledge, we may say that it is the first approach to develop new drug molecule for treatment of the 2019-nCoV
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