Molecular scaffold recognition of drug molecules against essential genes of Leishmania donovani using biocomputing approach

•Essential genes (Pyridoxal kinase and sterol alpha-14 demethylase) are drug targets.•Discerned the atomistic interactions of small molecules with target proteins through Molecular Docking and MD Simulations.•Non-bonded contacts and MM-PBSA calculations aided in deciphering nitazoxanide and artemisinin dynamic interactions with the target proteins.•This biocomputing study identified plausible drug inhibitors against essential leishmanial genes.