In Silico Studies on the Molecular Geometry, FMO, Mulliken Charges, MESP, ADME and Molecular Docking Prediction of Pyrogallol Carboxaldehydes as Potential Anti-tumour Agents

In this study, quantum chemical computational calculations were performed on the electronic structure of pyrogallol carboxaldehydes, specifically pyrogallol-4-carboxaldehyde (P4C) and pyrogallol-5-carboxaldehyde (P5C), using the DFT / B3LYP / 6-311++G(d,p) basis set. A comprehensive analysis of their structural, chemical, biological, and various electronic features has been investigated to gain deeper insights into pyrogallol carboxaldehydes. Moreover, Mulliken population and molecular electrostatic potential surface (MESP) have been conducted to gain a comprehensive understanding of the bonding characteristics and reactive sites of the pyrogallol carboxaldehydes. The pharmacokinetic properties, including absorption, distribution, metabolism, and excretion (ADME), have been assessed to predict the toxicity of pyrogallol carboxaldehydes. Furthermore, in silico molecular docking was employed to determine the biological significance of pyrogallol carboxaldehydes as potential anti-tumour agents by targeting oncogenic proteins such as Kristen rat sarcoma viral oncogene (K-RAS), Harvey rat sarcoma viral oncogene (H-RASGTP), and H-RASGDP with a binding energy of -5.46, -5.38, -5.52 kcal/mol and -5.53, -5.64, -5.60 kcal/mol for P4C and P5C respectively.