Exploiting the Microbial and Cancer Inhibiting Potentials of Cassia alata: using Molecular Docking, Density Functional Theory and ADMET Methods

Abstract

Cassia alata also known as senna alata is a medicinal plant widely known for its antifungal property, it is known for its ability to attack ring worm. The present work investigates the medicinal strength of cassia alata leaves by studying the anti-bacterial, anti-fungi and anti-cancer properties using molecular docking method. The phytochemical contents of the leaves were revealed via GC-MS experiment. The 3-D structures of the identified compounds were downloaded from pubchem online server and subjected to molecular docking investigation using three controls penicillin for bacteria, fluconazole for fungi and dabrafenib for skin cancer and three proteins namely Cytochrome P450 14 alpha-sterol demethylase (CYP51) (PDB:1EA1) fugal protein, S. aureus TyrRS in complex with SB-239629 (PDB:1jij) bacterial protein, and ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide (PDB: 2ojg) skin cancer protein. Density functional theory calculations to ascertain the relationship between structure and reactivity were performed on the drug controls and four of the compounds with good docking scores. To ascertain the drug like performance of the compounds, adsorption distribution metabolism and elimination (ADME) screening was performed on four of the identified compounds. The GC-MS results revealed the presence of 16 compounds, the molecular docking result showed that Kaempferol (-8.3 kcalmol-1 in 1ea1, -9.5 kcalmol-1 in 1jij, -8.7 kcalmol-1 in 2ojg) showed the best docking scores in the three proteins used. The density functional theory result showed that Kaempferol has the lowest energy gap which could make ease of electron transfer. The ADME result showed that the four compounds studied could effectively serve as drugs without significant side effects.