In-silico Drug Evaluation by Molecular Docking and ADME Studies, DFT Calculations of 2-(4-Chlorobenzyl)-6-(4-methoxyphenyl)imidazo [2,1-b][1,3,4]thiadiazole

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The discovery of the imidazo[2,1-b][1,3,4]thiadiazole heterocycle was seen in the 1950s. The pharmacological potential of imidazo[2,1-b][1,3,4]thiadiazole derivatives as antibacterial, antifungal, anticonvulsant, anticancer, analgesic, anti-inflammatory, diuretic, and anesthetic has been extensively studied. The present investigation is to examine the 2-(4-Chlorobenzyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CMT) compound theoretically with the Gaussian 09 software program. The mentioned compound’s theoretical calculations were done on using the popular density functional theory (DFT) theories B3LYP, MPW1PW91 methods, the 6-311G(d,p) basis set. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital LUMO, natural bonding orbital NBO, nonlinear optical (NLO), molecular electrostatic potential (MEP), and Mulliken charges of the optimized structure were calculated theoretically with the same basis set and different methods, and the obtained values were compared with each other. Additionally, in silico studies were conducted to estimate the absorption, distribution, metabolism, excretion and toxicity (ADME) profiles of CMT compound to evaluate it as a drug. Based on the ADME study, we believe that the compound will have good potential drug-like character. Finally, 3PP0 and 1M17 enzymes were downloaded from PDB (Protein Data Bank) and the potential of CMT compound on breast cancer was calculated in silico by molecular docking analysis. According to the docking analysis outcomes, the docking score of CMT compound was obtained as -10.20 and -7.50 kcal/mol, respectively. In the docking analysis, it was shown that the theoretical data on breast cancer were well correlated with the observed values.