Experimental and Computational Insights Into Organotellurium (IV) Complexes as Potent PfNDH2 Inhibitors: Synthesis, Characterization, and Antimalarial Evaluation

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Oct. 1, 2024

ABSTRACT The study examines the binding affinities and pharmacological potential of synthesized metal compounds with PfNDH2 in Plasmodium falciparum . So as to identify combatting agent for malaria, six new organotellurium (IV) complexes (8a–8f) were prepared through a condensation reaction 3‐methyl‐2‐thiophene carboxaldehyde p ‐nitroaniline. inclusively characterized physical spectral techniques signifying distorted octahedral geometry. reported screened antimalarial antioxidant activities analyzed using micro assays DPPH assays, respectively. Using docking interactions, research evaluates energies, hydrogen bonds, steric interactions various PfNDH2, aiming promising candidates drug development. Among compounds, 8f showed strongest affinity, lowest energy −135.626 kcal/mol, diverse bonds target enzyme. Structure‐based pharmacophore modeling revealed critical interaction profiles selectivity scores emerging candidate. Molecular electrostatic (MESP) analysis offered insights into distribution electron density within influencing their reactivity agents. ADMET highlighted pharmacokinetic toxicological revealing aspects optimizing safety efficacy. Overall, findings provide valuable information further development optimization drugs.

Language: Английский

Potentiometric, thermodynamics, and modeling investigates of binary and ternary Zn(II) complexes prepared from 1-H-benzimidazole-2-carboxylic acid and some biologically active ligands

Inorganica Chimica Acta, Journal Year: 2024, Volume and Issue: unknown, P. 122473 - 122473

Published: Dec. 1, 2024

Language: Английский