Molecular Dynamics, Docking and Prediction of Absorption, Distribution, Metabolism and Excretion of Lycopene as Protein Inhibitor of Bcl2 and DNMT1

Docking has been used currently in the early development of a drug candidate and useful tool to predict absorption, distribution, metabolism, excretion (ADME) properties. Lycopene shows strongest antioxidant activity among carotenoids, anticancer activity. This study predicts ADME simulates docking lycopene binding B-celllymphoma 2 (Bcl2) DNA (cytosine-5)-methyltransferase 1 (DNMT1) proteins cancer cells. The computational method was conducted using pkCSM SWISS applications, Gnina software simulate proteins. Results show that molecular weight > 500, partition coefficient (log P) 5, with limited aqueous solubility, low skin permeability, however good intestinal permeability an active uptake through blood brain barrier, Convolutional Neural Network (CNN) Pose Score protein Bcl2 0.7843, DNMT1 score 0.1279. is predicted have interaction Bcl2.There pi-alkyl amino acids PHE63 TYR67, Pi-Sigma acid TYR161. ARG66, ALA108, LEU96, MET74, VAL92 are exhibit alkyl-alkyl interactions. Homology modelling implemented due presence gap sequence within chain, specifically between residues 31 49. stability lycopene-substrate interactions evident during 20 ns dynamics simulations, indicating its consistent behavior over duration.