Insilico Evaluation and ADMET Profiling of Thiophene Based Chalcones as Potential Anticancer Agents

Jazah Ramese, Priyanka Selvaraj, Hima Haridas, Baskar Lakshmanan, Adithya Gopi,  Fathima Farsana Orikkalil Kaleel

Aim of the current project’s objective was to develop novel thiophene based chalcone derivatives as potential cyclin dependent kinase (CDK) inhibitors, assess binding affinity by molecular docking studies, predict pharmacokinetic and toxicity profile based on SwissADME, pkCSM and ProTox. Methods of Novel derivatives of chalcone were designed. Auto Dock Vina in PyRx was used to conduct molecular docking investigations and insilico evaluation was performed using Swiss ADME, pkCSM, PASS and ProTox. was performed using standard procedures. Results of Fifteen thiophene-based chalcone derivatives (ATP1-ATP15) were successfully designed. Molecular docking demonstrated favourable binding affinities, with ATP1 exhibits a higher docking score (-8.5 kcal/mol). All designed compounds obey Lipinski's rule of five & showed desirable ADMET profiles. In Conclusion the designed thiophene-based chalcones demonstrated promising molecular interactions, pharmacokinetic properties, and significant biological activities, indicating their potential as lead compounds for the development of innovative CDK-targeting anticancer drugs.