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Synthesis of Potential Antiviral Agents for SARS-CoV-2 Using Molecular Hybridization Approach.

ABSTRACT: We synthesized a set of small molecules using a molecular hybridization approach with good yields. The antiviral properties of the synthesized conjugates against the SAR-CoV-2 virus were investigated and their cytotoxicity was also determined. Among all the synthesized conjugates, compound 9f showed potential against SARS-CoV-2 and low cytotoxicity. The conjugates' selectivity indexes (SIs) were determined to correlate the antiviral properties and cytotoxicity. The observed biological data were further validated using computational studies.

SUBMITTER: Wyman KA

PROVIDER: S-EPMC9501548 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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Synthesis of Potential Antiviral Agents for SARS-CoV-2 Using Molecular Hybridization Approach.

Wyman Kailey A KA Girgis Adel S AS Surapaneni Pragnakiran S PS Moore Jade M JM Abo Shama Noura M NM Mahmoud Sara H SH Mostafa Ahmed A Barghash Reham F RF Juan Zou Z Dobaria Radha D RD Almalki Ahmad J AJ Ibrahim Tarek S TS Panda Siva S SS

Molecules (Basel, Switzerland) 20220912 18

We synthesized a set of small molecules using a molecular hybridization approach with good yields. The antiviral properties of the synthesized conjugates against the SAR-CoV-2 virus were investigated and their cytotoxicity was also determined. Among all the synthesized conjugates, compound <b>9f</b> showed potential against SARS-CoV-2 and low cytotoxicity. The conjugates' selectivity indexes (SIs) were determined to correlate the antiviral properties and cytotoxicity. The observed biological dat ...[more]

PMID: 36144662

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Project description:COVID-19 infection is now considered one of the leading causes of human death. As an attempt towards the discovery of novel medications for the COVID-19 pandemic, nineteen novel compounds containing 1,2,3-triazole side chains linked to phenylpyrazolone scaffold and terminal lipophilic aryl parts with prominent substituent functionalities were designed and synthesized via a click reaction based on our previous work. The novel compounds were assessed using an in vitro effect on the growth of SARS-CoV-2 virus-infested Vero cells with different compound concentrations: 1 and 10 μM. The data revealed that most of these derivatives showed potent cellular anti-COVID-19 activity and inhibited viral replication by more than 50% with no or weak cytotoxic effect on harboring cells. In addition, in vitro assay employing the SARS-CoV-2-Main protease inhibition assay was done to test the inhibitors' ability to block the common primary protease of the SARS-CoV-2 virus as a mode of action. The obtained results show that the one non-linker analog 6h and two amide-based linkers 6i and 6q were the most active compounds with IC50 values of 5.08, 3.16, and 7.55 μM, respectively, against the viral protease in comparison to data of the selective antiviral agent GC-376. Molecular modeling studies were done for compound placement within the binding pocket of protease which reveal conserved residues hydrogen bonding and non-hydrogen interactions of 6i analog fragments: triazole scaffold, aryl part, and linker. Moreover, the stability of compounds and their interactions with the target pocket were also studied and analyzed by molecular dynamic simulations. The physicochemical and toxicity profiles were predicted, and the results show that compounds behave as an antiviral activity with low or no cellular or organ toxicity. All research results point to the potential usage of new chemotype potent derivatives as promising leads to be explored in vivo that might open the door to rational drug development of SARS-CoV-2 Main protease potent medicines.

Dataset Information

Synthesis of Potential Antiviral Agents for SARS-CoV-2 Using Molecular Hybridization Approach.

Publications

Synthesis of Potential Antiviral Agents for SARS-CoV-2 Using Molecular Hybridization Approach.

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