THE EFFICIENCY OF SOME ACTIVE INGREDIENTS OF ARUM PALAESTINUM AS INHIBITORS TO 3CLPRO AND NSP15 PROTEINS

ABSTRACT

Two active coronaviral proteins (3CLpro and Nsp15) have been studied using both the GC-MS and docking methods. These coronaviral proteins have been examined with the methanol extract generated from leaves of the Arum palaestinum. According to the GC-MS findings, 19 major natural compounds are present in the plant’s methanolic extract. The lowest Binding Energy (LBE) and the inhibition constant (Ki) have been used to identify and classify the potential of these lead drugs with their pharmacological properties. The affinity of these compounds with coronaviral proteins has been evaluated to reveal the usage of these compounds at the active sites of the receptors, 3CLpro (PDB ID 6LU7) and Nsp15 (PDB ID 6VWW). The results of β-Sitosterol, Androstan-3-one, Phenobarbital, Maltose, and α-Tocopherol show more affinity to Nsp15 and 3CLpro than to the supporting control drugs. Furthermore, an evaluation of the interactions of these components with the amino acids of 3CLpro and Nsp15 revealed that β-Sitosterol has the best LBE score and Ki value as compared with those of the approved medication and all other compounds under investigation. Consequently, these potential compounds may be modern inhibitors of coronavirus. Further in vitro and in vivo studies are needed for such computational findings. © 2021 by Polish Pharmaceutical Society. This is an open-access article under the CC BY NC license (https//creativecommons.org/licenses/by-nc/4.0/).