In-silico screening of inhibitor on protein epidermal growth factor receptor (EGFR)

Abstract

The screening process to detect early-stage lung cancer is injurious to a patient’s survival. Fortunately, there are natural compounds that have been acknowledged to possess anticancer properties, work as the protein binding inhibitors of lung cancer promotors: EGF and EGFR. The study aims to identify inhibitors of EGFR protein binding. Assessments were accomplished based on several parameters related to EGFR proteins, such as pathways, protein activity, conformational changes, and numerous information using the STRING database and KEGG pathway database. Ten inhibitor compounds that expressed highest activity were selected for further analysis were: (20R,22R)-5beta,6beta-Epoxy-4beta,12beta,20-trihy-droxy-1-oxowith-2-en-24-enolide, irinotecan, flavopyridol, teniposide, exatecan, daphnoretin, indirubin, topitecan, wentilactone, and evidiamine. The native ligand Lapatinib was used as positive control in this analysis. The analysis was accomplished by molecular docking using Vina 4 in the PyRx software. Interactions between the ligands and residues were investigated using LIGPLOT+ 2.2. The In-silico analysis of the ten candidate compounds revealed that (20R, 22R)-5beta, 6beta-Epoxy-4beta, 12beta, 20-trihydroxy-1-oxowith-2-en-24-enolide expressed the lowest binding energy value, which is -10.4 kcal/mol, indicated the closest binding energy value to Lapatinib as the control. Based on the interaction of amino acids, (20R,22R)-5beta, 6beta-Epoxy-4beta, 12beta, 20-trihydroxy-1-oxowith-2-en-24-enolide has excellent potential to be utilized as next inhibitor com- pound candidates for EGFR protein, because it binds to the Lys745 residue. It mirrors the positive control and has a binding energy on the range of the specified acceptable parameters.

The Potential of Antivirus Compounds in Gletang (Tridax procumbens Linn.) in Inhibiting 3CLpro Receptor of SARS-CoV-2 Virus by In Silico

“…The best validity score of protein 3D structure quality has Ramachandran Favoured more than 50% and Ramachandran Outlier less than 15%, better if the score of Ramachandran Favoured bigger and Ramachandran Outlier smaller. 16,33,34 Thus, protein 3D structure of 3CLpro receptor had the best quality.…”

Bioactive Compounds from Purslane (Portulaca oleracea L.) and Star Anise (Illicium verum Hook) as SARS-CoV-2 Antiviral Agent via Dual Inhibitor Mechanism: In Silico Approach

“…The degree of binding affinity influences biological activity when binding to proteins. 28 In this study, biological activity was demonstrated by inhibiting SARS-CoV-2 and body cells through interaction of bioactive compounds and target proteins. 29 The bond affinity value that used in this study is the smallest because it indicates the presence of additional stability and higher inhibition activity performed by the ligand towards the protein target.…”

In Silico Screening of Bioactive Compounds from Syzygium cumini L. and Moringa oleifera L. Against SARS-CoV-2 via Tetra Inhibitors

“…In addition, there is a less preferred bond to Arg60 that requires further research into its role in this interaction. 42 Meanwhile, ellagic acid likely has bonds with some catalytic residues such as hydrogen bonds with Gln110 as well as vdw bonds with Gln107 and Asn151.…”