Recent advances in the antioxidant activity of metal-curcumin complexes: a combined computational and experimental review.

Curcumin, an extensively studied phytochemical compound, has gained attention for its potential therapeutic applications across a spectrum of diseases. Its notable attributes include its relatively high tolerability within the human body and its perceived absence of adverse side effects. This review article presents a comprehensive overview of the antioxidant effects exhibited by complexes formed by curcumin and curcumin derived ligands with metals like Mn, Cu, Fe, Zn, Ga and In, which leads to toxic effects beyond a certain limit, based on both experimental and theoretical findings.

studies of the interaction of the minor groove binder Hoechst 33258 with B-DNA.

Interaction of the minor groove binder, Hoechst 33258, with the Dickerson-Drew DNA dodecamer sequence has been investigated using docking, MM/QM, MM/GBSA and molecular dynamics computations to study the modes of binding and the interactions responsible for the binding. Besides the original Hoechst 33258 ligand (), a total of 12 ionization and stereochemical states for the ligand are obtained at the physiological pH and have been docked into B-DNA. These states have one or the other or both benzimidazole rings in protonated states, apart from the piperazine nitrogen, which has a quaternary nitrogen in all the states.

Identification of novel urease inhibitors: pharmacophore modeling, virtual screening and molecular docking studies.

Pharmacophore modeling and atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR) have been developed on -acylglycino- and hippurohydroxamic acid derivatives, which are known potential inhibitors of urease. This is followed by virtual screening and ADMET (absorption, distribution, metabolism, excretion and toxicity) studies on a large library of known drugs in order to get lead molecules as urease inhibitors. A suitable three-featured pharmacophore model comprising one H-bond acceptor and two H-bond donor features (ADD.

Docking modes of BB-3497 into the PDF active site--a comparison of the pure MM and QM/MM based docking strategies.

Peptide deformylase (PDF) has emerged as an important antibacterial drug target. Considerable effort is being directed toward developing peptidic and non-peptidic inhibitors for this metalloprotein. In this work, the known peptidic inhibitor BB-3497 and its various ionization and tautomeric states are evaluated for their inhibition efficiency against PDF using a molecular mechanics (MM) approach as well as a mixed quantum mechanics/molecular mechanics (QM/MM) approach, with an aim to understand the interactions in the binding site.