Computational biology of antibody epitope, tunnels and pores analysis of protein glutathione S-transferase P, and quantum mechanics

Different tissues of various plants contain allelochemicals such as phenolics, flavonoids, etc., which exhibit antioxidants and protect the plants from harmful infections. The widespread group of plant allelochemicals in the ecosystem is phenolic compounds. They are substances composed of an aromatic hydrocarbon group and a hydroxyl group. The 3-Hydroxyflavone skeleton of flavonol has a phenolic and a hydroxyl substitution. A comparison of experimental and calculated data of FT-IR and Raman was studied for the vibrational assessment of these allelochemicals. PES scan and molecular geometry analysis are done for the conformation of the 3-Hydroxyflavone ligand. 3-Hydroxyflavone is docked with the three proteins of Homo sapiens such as Prothrombin with 622 amino acids synthesized in the liver, human neutrophils found within intracellular granules with 467 amino acids, Glutathione S-transferase P is produced from exogenous xenobiotics with 210 amino acids. The active site residues by using the Prothrombin (1A2C), Neutrophil collagenase (1A86), Glutathione S-transferase P(18 GS) protein with ligand 3-Hydroxyflavone, fair binding affinity was found for the Glutathione S-transferase P (18 GS). The MOLE online server web interface's ability to see and analyze tunnels and pores allows for simple, online interaction with bio-macromolecule investigation. The automatic transmembrane channel calculation on the MOLE web generates the quickest list of ligands for transport analysis and tunnel identification. Pore-forming proteins (PFPs) are recognized as crucial agents in immunity and infection. They target membranes by opening channels through them. ElliPro is thought to be a potentially effective method for identifying antibody epitopes in protein antigens. Molecular dynamics result the general time-dependent structural deviation/degree of similarity among the structures that the trajectory records. The epitope technique sought to examine the effectiveness of its web tool on linear and discontinuous epitopes known from the structures of antibodies of 18 GS with 3-Hydroxyflavone complexes and find effective scores.