Studies and MAO Inhibitory Activity of Coumarins Isolated from Extract: An Approach toward Antidepressant Activity.

The current investigation was aimed at MAO inhibitory activity of coumarins angelicin, bergapten, and scopoletin isolated from the roots of . The isolated compounds were screened for MAO (pdb ID 2Z5y) binding through molecular docking studies. The molecular docking results displayed that bergapten has a maximum affinity for MAO, followed by angelicin and scopoletin.

Biomimetic heterobimetallic architecture of Ni(ii) and Fe(ii) for CO hydrogenation in aqueous media. A DFT study.

In this work, density functional theory has been employed to design a heterobimetallic catalyst of Ni(ii) and Fe(ii) for the effective CO hydrogenation to HCOOH. Based on computational results, our newly designed catalyst is found to be effective for such conversion reactions with free energy as low as 14.13 kcal mol for the rate determining step.

Hierarchy of Commonly Used DFT Methods for Predicting the Thermochemistry of Rh-Mediated Chemical Transformations.

The accuracy and reliability of 17 commonly used density functionals in conjunction with Poisson-Boltzmann finite solvation model were gauged for predicting the free energy of Rh(I)- and Rh(III)-mediated chemical transformations such as ligand exchange, hydride elimination, dihydrogen elimination, chloride affinity, and silyl hydride bond activation reactions. In total, six Rh-mediated reactions were examined, and the computed density functional theory results were then subjected to comparison with the experimentally reported values. For reaction A, involving replacement of N with η-H over Rh(I), MPWB1K-D3, B3PW91, B3LYP, and BHandHYLP emerged to be the best functionals of all the tested methods in terms of their deviations ≤2 kcal mol from experimental data.

Bio-mimetic self-assembled computationally designed catalysts of Mo and W for hydrogenation of CO/dehydrogenation of HCOOH inspired by the active site of formate dehydrogenase.

Density functional theory modelling has been used to design Mo and W-based catalysts MoIII(tBu)(CO) and WIII(tBu)(CO) for CO2 hydrogenation and HCOOH dehydrogenation, which are bio-mimics of the active site of formate dehydrogenase. Based on DFT calculations, the molybdenum and tungsten based complexes are good catalysts in the +3 oxidation state for CO2 hydrogenation with free energies of 24.03 and 21.

Mechanism of atom economical conversion of alcohols and amines to amides using Fe(ii) pincer catalyst. An outer-sphere metal-ligand pathway or an inner-sphere elimination pathway?

In this present theoretical study, we investigated the reaction mechanism of atom-economical amide formation from alcohols and amines mediated by iron(ii) hydride complex (PNP)Fe(H)(CO) (PNP = N[CHCH(PiPr)]) using state-of-the-art density functional theory. Two scenarios of mechanistic pathways were considered, the inner-sphere and the outer-sphere pathways. In former case, the reaction of encounter complex of formaldehyde with amine is the rate-determining step with Δ = 33.