Lead optimization of L. compounds for PTP1B inhibition in diabetes treatment: molecular docking and dynamics simulation.

Protein tyrosine phosphatase 1B (PTP1B) has been identified as a promising drug target for the development of diabetes medications an inhibition mechanism. Using a computational approach, this study investigates the binding mechanism of lead optimized natural compounds from against the human PTP1B. The molecular docking, induced-fit docking, and binding free energy calculations were analyzed using Schrödinger Suite 2021-2.

Uncovering the inhibitory potentials of leaf and its bioactive compounds against Plasmodium lactate dehydrogenase for malaria therapy.

Malaria control efforts have been hampered due to the emergence of resistant malaria parasite strains and the coinciding events of Covid-19. The quest for more effective and safe treatment alternatives is driving a slew of new studies that must be accelerated if malaria can be overcome. Due to its reported antimalarial activity, we studied the effects of extract and fractions of leaf on Plasmodium lactate dehydrogenase (pLDH) activity using an in vitro assay.