Advances and Applications in Bioinformatics and Chemistry (May 2024)
Bioinformatics Study of Flavonoids From Genus Erythrina As Ace2 inhibitor Candidates For Covid-19 Treatment
Abstract
Tati Herlina,1 Abd Wahid Rizaldi Akili,1 Vicki Nishinarizki,1 Ari Hardianto,1 Jalifah Latip2 1Department of Chemistry, Universitas Padjadjaran, Jatinangor, West Java, Indonesia; 2Department of Chemical Sciences, Universiti Kebangsaan Malaysia, Bangi, Selangor, MalaysiaCorrespondence: Tati Herlina, Email [email protected]: This study aimed to screen potential drug candidates from the flavonoids of the genus Erythrina for the Corona Virus Disease 2019 (COVID-19) treatment.Patients and Methods: A comprehensive screening was conducted on the structures of 473 flavonoids derived from the genus Erythrina, focusing on their potential toxicity and pharmacokinetic profiles. Subsequently, flavonoids that were non-toxic and possessed favorable pharmacokinetic properties underwent further analysis to explore their interactions with the angiotensin-converting enzyme 2 (ACE2) receptor, employing molecular docking and molecular dynamics simulations.Results: Among 473 flavonoids, 104 were predicted to be safe from being mutagenic, hepatotoxic, and inhibitors of the human ether-a-go-go-related gene (hERG). Among these 104 flavonoids, 18 compounds were predicted not to be substrates of P-glycoprotein (P-gp). Among these 18 flavonoids, gangetinin ( 471) and erybraedin D ( 310) exhibit low binding affinities and root mean square deviation (RMSD) values, indicating stable binding to the ACE2 receptor. The physicochemical attributes of compounds 310 and 471 suggest that they possess drug-like properties.Conclusion: Gangetinin ( 471) and erybraedin D ( 310) may serve as promising candidates for COVID-19 treatment due to their potential to inhibit the ACE2-RBD interaction. This warrants further investigation into their inhibitory effects on ACE2-RBD binding through in vitro experiments. Keywords: structure-based virtual screening, Erythrina, flavonoids, angiotensin-converting enzyme 2, corona virus disease 2019
