2025/01/01 by Kinza Afzal, Nusrat Shafiq, Maryam Rashid +7 · 1 voice
Chemistry · Computer Science · Health Professions · #Computational Drug Discovery Methods #Diverse Scientific Research Studies #Synthesis and biological activity
paper · pdf · doi:10.1515/chem-2025-0203
openalex publication_date 2025/01/01 · openalex created_date 2025/11/27 · openalex updated_date 2026/06/11
Abstract The article describes the virtual screening of phytochemicals of Genus Aerva to identify potential anti-cancer compounds in human being. It provides molecular level perception and SAR trends, eventually leading to screening of 5 lead compounds. To explore the activity mechanism of compounds, Tau-Tubulin proteins are preferential targets for mitotic block therefore selected as a drug target and docking is performed through Molegro Virtual Docker. In the interaction of proteins and ligands based on their MolDock score, AJ15 (Squalene) is the only screened compound. This is analyzed by a free webserver PASSer to identify the allosteric site pockets. AJ15 displayed highest Moldock score with 4YLS, 4NFM and 4BTK −183.96, −148.91 and −121.176 with 8, 22 and 25 number of hydrophobic interactions respectively and with 4BTK have an RMSD value of 1.7 Å. Molecular dynamic simulation study of 100 ns was performed to confirm the stability of the protein-ligand complex and revealed the per-residue minimum fluctuations. Pharmacokinetic analysis predictions were defining the desired range of human use. Then Density-Functional Theory (DFT) measures the reactivity, HOMO-LUMO gap is 6.48 and 6.45, chemical softness is 60.742 and 114.62 as well as the hardness is 3.24 and 3.22 respectively for gas and liquid phase with Gaussian 09. Protox-II declares the compound with zero toxicity.