One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

Salih, Rezan Huseen Hama and Hasan, Aso Hameed and Hussein, Awaz Jamil and Samad, Mohammed Kareem and Shakya, Sonam and Jamalis, Joazaizulfazli and Hawaiz, Farouq Emam and Pratama, Mohammad Rizki Fadhil (2022) One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors. Research on Chemical Intermediates, 48 (11). pp. 4729-4751.

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Official URL: https://link.springer.com/article/10.1007/s11164-0...

Abstract

Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on its anti-viral property, we have designed and synthesized three novel pyrazoline derivatives (A1–A3) through one-pot three components and characterized them using different spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, and UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The docking results displayed good inhibitory activity of the synthesized compounds. Among them, compound A2 was the most active against targeted protein. The drug-likeness and ADMET properties were predicted to have varied profiles but could still be developed, especially A2. DFT/TD-DFT calculations through B3LYP/6-311G++ level of theory were applied to provide comparable theoretical data along with MEP map and electronic energy gap of HOMO → LUMO.

Item Type: Article
Uncontrolled Keywords: Pyrazoline · One-pot synthesis · Molecular docking · ADMET · DFT
Subjects: 600 Technology and Applied Sciences > 610 - 619 Medical and Medicine Science > 610 Medicine and Health
600 Technology and Applied Sciences > 610 - 619 Medical and Medicine Science > 615 Pharmacology and Therapeutics
Divisions: Perpustakaan > Journals
Depositing User: Publikasi Library UMPR
Date Deposited: 03 Apr 2023 12:49
Last Modified: 03 Apr 2023 12:49
URI: http://repository.umpr.ac.id/id/eprint/340

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