Simulation of polyketides and phytochemicals as a COVID-19 inhibitor

Abstract

Severe acute respiratory syndrome coronavirus-2 is a single stranded, non-segmented, positive sense RNA enveloped virus and is responsible for a pandemic Coronavirus disease 2019. It has four structural and non-structural proteins, the spike, envelope, membrane, nucleocapsid protein and some non-structural proteins. The spike protein specifically targets angiotensin converting enzyme receptor 2 (ACE2) in the RBD host cell. Catechins and Epigallocatechin gallate (EGCG) are active phytochemicals and are found in green tea and black tea. Polyketides are phytotoxic fungal secondary metabolites. In silico, two phytochemicals and nineteen polyketides has been simulated by molecular docking for finding potential inhibitor. Asn546, Ser420, Ser545, Asp543, Asn90, Thr92, Lys26, Val93, Asn 322, Met323, Trp326, Asn53, Asn58, Thr55, Glu57, Gln 340, Phe342, Asn343, Gly339 has been found active residues in ACE2. ACRL Toxin II, ACRL Toxin III and ACRL Toxin I, Lovastatin and Biscopyran has showed very promising binding energy (ΔG kcal/mol) among all other selected molecules i.e., ΔG= -7.5117, ΔG= -6.9663, ΔG= - 6.3194, ΔG= -6.286, and ΔG= -6.7564 kcal/mol, respectively. Conclusively, these polyketides (ACRL toxins, Lovastatin and Biscopyran) have showed higher inhibiting interaction with ACE2 as compared to tested phytochemicals (Catechins and EGCG). This will guide the researcher to investigate further these chemicals practically on the animals for finding new drugs.