Title: In silico studies on Acalypha indica, Catharanthus roseus and Coleus aromaticus derivative compounds against omicron

Authors: Selvaraj Radhathirumalaiarasu

Addresses: Department of Microbiology, The Standard Fireworks Rajaratnam College for Women, Sivakasi – 626 123, Tamil Nadu, India

Abstract: The omicron, a variant of the corona virus has a high rate of transmissibility, lower vaccine efficiency and exhibit increase risk of reinfection. There is an urgent need for suitable medicine replacing synthetic drug to avoid side effects. Molecular docking tool was used to analyse the binding ability of natural and synthetic compounds with the target omicron protein (7TL9). ADME and bioactivity score were performed to evaluate drug likeness properties. The phytochemicals like mannoside from Catharanthus roseus has a score value (-9.8 kcal/mol), while salviaflaside from Coleus aromaticus shows score value (-9.6 kcal/mol). The drug remdesivir (-8.4 kcal/mol) had demonstrated a low binding energy compared with acaindinin, which has a high score value (-10 kcal/mol). Acaindinin from Acalypha indica reveals the highest binding energy compared to the other phytochemicals retrieved. Further the excellent ADME property and bioactivity scores confirm its efficacy as a suitable drug for treating omicron.

Keywords: omicron; medicinal plant; molecular docking; Acaindinin; Acalypha indica.

DOI: 10.1504/IJBRA.2023.132628

International Journal of Bioinformatics Research and Applications, 2023 Vol.19 No.2, pp.105 - 115

Received: 19 Jul 2022
Accepted: 04 Jan 2023
Published online: 31 Jul 2023 *

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