Abstract
Aim: In silico methods such as network analysis and screening have been commonly used to investigate the pharmacological functions of typical medicinal plants. The aim of the current research is to use pharmacological and binding affinity methods to test desert truffle compounds as bioactive constituents' inhibitors for COVID-19.
Material and Methods: Forty-four compounds, as well as lopinavir and indinavir, were examined for molecular docking and pharmacokinetics (ADMET) against the 3CLpro and Nsp15 proteins of COVID-19.
Results: Ten compounds out of 44 phytoconstituents (homogentisic add, catechin hydrate, caffeic acid, syringic add, epicatechin, trans-cinnamic add, luteolin, quercetin, naringenin and hesperetin) demonstrated outstanding pharmacokinetics (ADMET) and drug-like properties as HIV inhibitors Lopinavir and Indinavir. Interestingly, the Swiss ADME prediction BOILED-Egg model showed that only three compounds (catechin hydrate, naringenin and hesperetin) were able, like the controls, to bind to the P-glycoprotein substrate
Discussion: The pharmacokinetic prediction analysis has already shown that catechin hydrate, naringenin, and hesperetin have excellent inhibitor-like profiles. Naringenin and hesperetin were able to form strong H-bonds with the main amino adds (residues that may be responsible for destroying protein activity) HIS41 and/or CYS145 of 3CLpro and THR341 of Nsp15, as well as the HIV-inhibitors, which gives hope to be novel coronavirus inhibitors.