Virtual Screening of Plant-Derived Compounds Targeting Cancer: An in Silico Pharmacological Study

Jitendra Tripathi — 2026-08-18

Cancer remains one of the leading causes of mortality worldwide, necessitating the identification of novel, safe, and effective therapeutic agents. Plant-derived phytochemicals represent a promising source of bioactive compounds owing to their structural diversity and broad pharmacological potential. The present study employed an in silico drug discovery approach to identify potential anticancer phytochemicals through molecular docking, drug-likeness evaluation, and pharmacokinetic prediction. Seven phytochemicals, namely ursolic acid, betulinic acid, α-lapachone, xyloidone, patamostat, β-sitosterol, and quercitrin, were selected based on their reported anticancer activities and structural diversity. Three-dimensional ligand structures were retrieved from the PubChem database, while crystal structures of key cancer-associated proteins, including Epidermal Growth Factor Receptor (EGFR), Epidermal Growth Factor Receptor Tyrosine Kinase (EGFRK), Peroxisome Proliferator-Activated Receptor Gamma (PPARγ), and Myeloid Cell Leukemia-1 (MCL-1), were obtained from the Protein Data Bank. Molecular docking was performed using AutoDock Vina, followed by visualization of ligand–protein interactions using PyMOL. Drug-likeness was assessed according to Lipinski's Rule of Five, and pharmacokinetic properties were predicted using the SwissADME platform. Docking analysis demonstrated that several phytochemicals exhibited strong binding affinity toward the selected molecular targets, with ursolic acid and betulinic acid showing the most favorable interaction profiles across multiple proteins. Key hydrogen-bonding and hydrophobic interactions with active-site amino acid residues suggested stable ligand–protein complexes. Most selected compounds demonstrated acceptable drug-likeness characteristics and favorable ADME profiles, supporting their suitability as potential oral drug candidates. The integrated computational approach identified ursolic acid and betulinic acid as the most promising lead molecules for anticancer drug development. These findings provide a scientific basis for further molecular dynamics simulations and experimental validation through in vitro and in vivo studies to establish their therapeutic potential.

To Study Hepatotoxicity of Anti-TB Drugs Under Present Treatment Criteria

Isha Sharma — 2026-07-08

First-line anti-tubercular medications, including isoniazid, rifampicin, pyrazinamide, and ethambutol, are necessary for the long-term treatment of tuberculosis (TB), a serious infectious disease. Hepatotoxicity is one of the most dangerous side effects of these medications, despite their great efficacy in treating tuberculosis. Treatment stoppage, low patient compliance, and decreased therapeutic success are all possible outcomes of drug-induced liver damage during tuberculosis treatment. This study examines the incidence, clinical manifestations, potential processes, risk factors, and therapeutic options of hepatotoxicity induced by anti-TB medications under current treatment guidelines. The risk of hepatotoxicity may be increased by a number of conditions, including old age, starvation, HIV infection, pre-existing liver disease, and genetic vulnerability. In order to enhance overall tuberculosis treatment outcomes, early diagnosis, appropriate monitoring, prompt action, and the development of safer treatment regimens all depend on an awareness of the hepatotoxic potential of anti-tubercular medications.

International Journal of Pharmacognosy Investigations and Technologies

Virtual Screening of Plant-Derived Compounds Targeting Cancer: An in Silico Pharmacological Study

To Study Hepatotoxicity of Anti-TB Drugs Under Present Treatment Criteria