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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 N2 with η2-H2 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–1 from experimental data. For reaction B, in which exchange of η2-C2H4 with N2 over Rh(I) takes place, MPWB1K-D3 and M06-2X-D3 functionals performed the best, while as for reaction C (hydride elimination reaction in Rh(III) complex), it is PBE functional that showed impressive performance. Similarly, for reaction D (H2 elimination reaction in Rh(III) complex), PBE0-D3 and PBE-D3 showed exceptional results compared to other functionals. For reaction E (H2O/Cl– exchange), the PBE0 again shows impressive performance as compared to other functionals. For reaction F (Si–H activation), M06-2X-D3, PBE0-D3, and MPWB1K-D3 functionals are undoubtedly the best functionals. Overall, PBE0-D3 and MPWB1K-D3 functionals were impressive in all cases with lowest mean unsigned errors (3.2 and 3.4 kcal mol–1, respectively) with respect to experimental Gibbs free energies. Thus, these two functionals are recommended for studying Rh-mediated chemical transformations.

The current investigation was aimed at in vivo MAOA inhibitory activity of coumarins angelicin, bergapten, and scopoletin isolated from the roots of Angelica archangelica. The isolated compounds were screened for MAOA (pdb ID 2Z5y) binding through molecular docking studies. The molecular docking results displayed that bergapten has a maximum affinity for MAOA, followed by angelicin and scopoletin. In silico prediction of physicochemical parameters indicated that maximum blood–brain barrier (BBB) permeability was observed with angelicin (2.3), followed by bergapten (2.0) and least with scopoletin (0.644). In consonance to the results of molecular docking studies, appreciable in vivo antidepressant activity of angelicin and bergaptan was observed over the mouse model of reserpine-induced depression. The modulation of MAOA in the antidepressant effect of extract and its isolated fractions was also determined. Biochemical examination of the brain tissue indicated that bergapten has maximum MAOA inhibitory activity while scopoletin fails to inhibit brain MAOA.

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Bio-inspired Mo and W based catalysts have been designed for catalytic conversion of CO2 to HCOOH or vice versa by stepwise assessment of the chemical environment around the metal center using state-of-the-art density functional theory.

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Selective recognition of ADP by the micellar nano-interfaces of SAIL is observed whereas monomers/bilayers are not sensitive towards ADP.