ABSTRACT
Selected monoclonal antibody molecules were conducted using the antibody-antigen docking mode, as well as the antibody-antigen docking approach. The objective of the study was to check the effects of Cetuximab COVID-19 proteins (Nsp15 and 3CLpro) by using antibody-antigen docking mode, as well as the antibody-antigen docking approach. The results of molecular docking revealed that Cetuximab, a cancer-fighting antibody, ranks first among antibodies to both COVID-19 proteins (Nsp15 and 3CLpro). In cetuximab-3CLpro and cetuximab-Nsp15 complexes, the antigen interacts with both antibody chains, H and L. According to the findings, Cetuximab can be added to the COVID-19 treatment protocol, which may have the desired effect of inhibiting viral replication and decreasing mortality by targeting COVID-19 proteins (Nsp15 and 3CLpro). Validation of these computational findings will require additional in vitro and in vivo research, which can be considered as a contribution in the field of biotechnology © 2023, Physical Chemistry Research.All Rights Reserved.
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/).