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.

Text 1. Dokumen ROCI v48s11 2022.pdf Download (2MB)

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.

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