Article

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

2023-09-06

Abstract excerpt

• 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 inhibitor...

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Literature Corpus work: 1b7b303b-f388-5f07-a87b-4f7118c334e3
DOI: 10.1016/j.sajb.2023.08.067

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