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 M pro ) 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 M pro , for their strong inhibition ability, high reactivity and effective pharmacological properties.

中文翻译：

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通过寻找色酮衍生物作为冠状病毒主要蛋白酶的抑制剂，在计算机上对抗新型冠状病毒


新型冠状病毒 2019-nCoV 对世界构成威胁，并且正在迅速传播。有关 2019-nCoV 的结构信息非常少，这使得这种情况的药物设计变得更加困难。苯亚甲基色满酮是一种天然存在的氧杂环化合物，具有抑制各种蛋白质和受体的能力，旨在通过分子对接的帮助来阻断从 2019-nCoV 中分离出的冠状病毒主要蛋白酶 (SARC-CoV-2 M pro ) 的突变体。 、生物信息学和分子静电势。 ( Z )-3-(4'-氯亚苄基)-thiochroman-4-one 对蛋白质显示出最高的结合亲和力。化合物与这种蛋白质的结合实际上会抑制病毒的复制和转录，并最终阻止病毒的增殖。将任何官能团掺入碱性亚苄基色满酮中可增强其结合能力。氯和溴取代增强了结合亲和力。所有这些化合物的 ADME 研究表明它们具有亲脂性、高胃肠吸收性和血脑屏障渗透性。结果表明，所研究的亚苄基色满酮可在 2019-nCoV 中作为 SARC-CoV-2 M pro 的有效抑制药物，具有强抑制能力、高反应性和有效的药理特性。