Unveiling Anti‐Malarial, Antimicrobial, Antioxidant Efficiency and Molecular Docking Study of Synthesized Transition Metal Complexes Derived From Heterocyclic Schiff Base Ligands

Chemistry - An Asian Journal, Journal Year: 2024, Volume and Issue: unknown

Published: July 23, 2024

Malaria, a persistent and ancient adversary, continues to impact vast regions worldwide, afflicting millions severely affecting human health well-being. Recently, despite significant progress in combating this parasitic disease, malaria remains major global concern, especially areas with limited resources vulnerable populations. Consequently, identifying developing effective agents combat its associated dysfunctions is essential therefore the two new Schiff base ligands incorporated Co(II), Ni(II), Cu(II) Zn(II) ions were synthesized thoroughly characterized. The compounds assessed for vitro anti-malarial antimicrobial efficacy, (9, 10) demonstrated highest potential IC

Language: Английский

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Metabolite Profile, In-Vitro Anti Plasmodia Activity and In-Silico Molecular Docking Study of Root Extracts of Triplochiton scleroxcylon: An Underexplored African Plant

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 20, 2025

Language: Английский

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A comprehensive review of synthetic strategies and SAR studies for the discovery of PfDHODH inhibitors as antimalarial agents. Part 1: triazolopyrimidine, isoxazolopyrimidine and pyrrole-based (DSM) compounds

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 146, P. 107249 - 107249

Published: March 3, 2024

Language: Английский

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Phytochemicals of Swertia chirayita Roxb. ex Fleming against malarial dihydroorotate dehydrogenase: an in silico study

Deleted Journal, Journal Year: 2024, Volume and Issue: 1(1)

Published: Oct. 14, 2024

The global economic burden of malaria is rising and lack effective drugs against it have imposed an insurmountable challenge in designing that both affordable resistanceless. plants with ethnobotanical values are relatively safer its use a viable option as therapeutics for various demographic locations. In this regard, the chemical components plant, Swertia chirayita Roxb. ex Fleming (traditionally used antimalarial agent) were explored by multiple computational tools dihydroorotate dehydrogenase (DHODH) protein Plasmodium falciparum (PDB ID: 6GJG), causative agent disease. docking scores calculated to be − 10.220, 10.131, 10.071, 10.024, 9.905 kcal/mol top five molecules (decussatin, swerchirin, 1-hydroxy-3,5,8-trimethoxyxanthen-9- one, swertinin, chiratol), respectively native ligand possessing higher value 9.873 kcal/mol. adducts geometrically thermodynamically stable revealed several parameters extracted from 200 ns molecular dynamics simulations (MDS) verified single run 600 ns. smooth RMSD profiles cumulative MDS 2.0 μs, pointed towards sturdy nature receptor geometry limited translational or rotational motion ligands. involvement LEU11, CYS14, LEU15, CYS23, PHE27, ILE102, ARG104, TYR337, LEU340, VAL341 amino acid residues mainly hydrophobic interactions at orthosteric site observed most adducts. binding free energy changes (up 30.18 ± 4.38 kcal/mol) hinted feasibility sustained thermodynamical spontaneity forward reaction complex formation. hit could possibly disrupt inhibit normal functioning DHODH leading likely prevention cure disease recommended experimental trials.

Language: Английский

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A comprehensive review of synthetic strategies and SAR studies for the discovery of PfDHODH inhibitors as antimalarial agents. Part 2: Non-DSM compounds

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 153, P. 107754 - 107754

Published: Aug. 30, 2024

Language: Английский

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