IN SILICO ANALYSIS OF PHYTOCHEMICALS FROM VARIOUS PLANT SOURCES AS DRUG CANDIDATES AGAINST LIFE-THREATENING DISEASES

Abstract

Epigenetic changes and glycation play a significant role in the progression of life-threatening diseases like diabetes, cancer, cardiovascular diseases (CVDs), neurodegenarative diseases (ND) and others. Exploring natural sources for overall therapeutic effect can be a beneficial approach for treating these life threatening diseases. The phytocemicals apigenin, aegeline, marmelosin, kaempferol, pyrrolemarumine 4”-O-alpha-L-rhamnopyranoside and garcinol from Durva, Bael, Custard apple, Moringa and Kokum were evaluated for their therapeutic value using in silico techniques. These phytochemicals and target structures (molecules from diseases pathologies from KEGG database), were obtained from PubChem and PDB, respectively. The docking studies, pharmaceutical parameters and toxicity studies were done using Swiss Dock, Swiss ADME for and Pro Tox II. The above phytochemicals have shown optimal lipophilicity, insaturation, flexibility and solubility. Molecular weight was less than 500 Da and LD50 values for each of these was above 400 mg kg-1. Amongst all phytochemicals, garcinol was found to be ideal for dermal drugs.