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SARS-CoV-2 proteins

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    Synthesis of Novel Halogenated Heterocyclic compounds and their uses as Target SARS-CoV-2 main Protease PROTEIN ( Mpro PROTEIN) and Potential Anti- Covid-19 MESHD

    Authors: Rafat Mohareb; Fahad M. Almutairi; Abdo A. Elfiky; Mahmoud A.A. Mahmoud; Wagnat W. Wardakhan; Mervat S. Mohamed; Ali Saber Abdelhameed

    doi:10.21203/rs.3.rs-284501/v1 Date: 2021-02-27 Source: ResearchSquare

    Since the first appearance of the coronavirus disease-2019 ( COVID-19 MESHD) in Wuhan, China, in December 2019, it has been spreading globally with devastating ramifications. The lack of anti- COVID-19 MESHD treatment to date warrants urgent research into potential therapeutic targets. Virtual drug screening techniques enable the identification of novel compounds that are capable of targeting the severe acute respiratory syndrome coronavirus 2 MESHD (SARS-CoV-2) main protease PROTEIN ( Mpro PROTEIN). The latter plays a fundamental role in mediating viral replication and transcription, rendering it an attractive drug target. In this study, twenty six novel halogenated, heterocyclic compounds, which can inhibit Mpro PROTEIN, were tested by molecular docking combined with molecular dynamics simulation. Three compounds showed the highest binding affinity to the protein active site and their binding modes coincide with that of Nelfinavir. The binding of the halogenated compounds to Mpro PROTEIN may inhibit the replication and transcription of SARS-CoV-2 and, ultimately, stop the virallife cycle. In times of dire need for anti- COVID-19 MESHD treatment, this study lays the groundwork for further experimental research to investigate the efficacy and potential medical uses of these compounds to treat COVID-19 MESHD. Novel compounds including fused thiophene, pyrimidine and pyran derivatives were tested against human RNA N7-MTase ( hRNMT HGNC) and selected viral N7-MTases such as SARS-CoV MESHD nsp14 and Vaccinia D1-D12 complex to evaluate their specificity and their molecular modeling was also studied in the aim of producing anti covid-19 MESHD target molecules.

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MeSH Disease
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