Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics...

4-Methylpyridinium 4-hydroxybenzoate (4MPH) has been investigated using calculations involving quantum chemical computations. Conformer using least energy had been found to be highly accurate by performing a PES. For 4MPH, charge transfers are predicted using NBO and HOMO-LUMO technique. NBO assessment has resulted in to evaluate the significant donor-acceptor interactions, such as n1(N₁₃) → σ*(H₁₅-O₂₉), which has the greatest stabilisation energy of 17.09 kcal/mol. O₂₉-H₁₅…N₁₃ considerably influenced in topological analysis (AIM, ELF, and LOL, RDG, IGM), that demonstrates favourable findings. MEP, fukui, and NPA offer a comprehensive picture of the buildup residing charged particles on every single element within a molecule, leading to identification of electrophilic and nucleophilic locations. The outcomes of molecular docking showed how successful the ligand under investigation is as a leukemia treatment confirmed the stability through molecular dynamics simulation (MDS). While biological score prediction and similarity to drugs has been employed as evidence for biological characteristics. Since 4MPH follows Lipinski's rule of five, it shouldn't be problematic to take oral doses of comparable drugs.