Crystal structure, quantum computational, molecular docking and in vitro anti-proliferative investigations of 1H‐imidazole‐2‐thione analogues derivative

Abstract Cancer is a second major global public health issue with higher death rates. While important developments in finding novel treatment methods are being progressed to combat this deadly disease, the designing of novel heterocyclic drugs with enhanced cytotoxic capabilities is of high relevance. In this present work, an imidazole derivative (BPIT) was characterized by single crystal X-ray diffraction method. The structural and electronic properties of the title compound were computed using quantum computational DFT technique by B3LYP/6-311++G (d,p) model. Hirshfeld surfaces are generated and analyzed to get insight about close contacts, interaction energy, and energy framework of BPIT crystal structure. Drug-likeness of BPIT was estimated using Molinspiration and mucle online servers. Further, in silico and in vitro anticancer activity were carried out by molecular docking method and MTT assay, respectively. Based on drug-likeness, molecular docking, MTT assay results, our compound could be considered as lead compound for novel anticancer drug design process.