Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

Abstract

The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4′-dibromobenzil (DBB) have been studied by various computational methods. The experimental and scaled simulated Raman and IR spectra were compared and found close agreement. Assignments of important peaks are also presented. Detailed information pertaining to the local and global reactivity and other properties like electrophilic and nucleophilic characteristics were analysed. The hyperactive pressure was measured in terms of polarizability and corresponding biological properties were validated to identity reactive sites. Prediction of Activity Spectral Studies (PASS) predicts the biological activity of the compounds and it is found that the candidate molecules can be used as feruloyl esterase inhibitor, bisphosphoglycerate phosphatase inhibitor and Prolylaminopeptidase inhibitor. The crystals structures of those receptors are taken from the protein data bank and docking studies indicates stable complex with the receptors and candidate molecules. Light harvesting efficiency, followed by photovoltaic modelling shows that DMB is the best compound to be used in the DSSC to get the best output.

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

“…In this context, molecular docking studies become crucial as they provide an opportunity to gain information about ligand-receptor interaction before any experimental drug test. It can be found out which region of the protein the ligand binds to, what kind of interactions it makes, and their binding energies in these docking calculations [ 71 , 72 ]. The molecular docking calculations of various furopyrimidine compounds have shown that they behave as an inhibitor of EGFR tyrosine kinase [ [17] , [18] , [19] , 73 , 74 ].…”

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

“…For the first transition, f was 0.58, which implies that the molecule possessed good light-harvesting efficiency (LHE) that is expressed as a function of f , as follows: LHE = 1–10 −f [ 36 , [45] , [46] , [47] , [48] , [49] , [50] ]. The value was 0.7376 for the first transition, which indicated that the compound could absorb 73.76% of incident-light energy for electronic excitation at that wavelength.…”

Synthesis and Biological Evaluation of Octahydroquinazolinones as Phospholipase A2, and Protease Inhibitors: Experimental and Theoretical Exploration

“…Biological activities were collected from PASS online [ 52 , 53 , 54 ], and corresponding protein activities were downloaded from the RCSB site [ 55 ] for protein data bank IDs: 1DB4 and 2PWB are macromolecules for human non-pancreatic secretory phospholipase A2 (hnps-PLA2 and protease K. The molecular docking analysis work was performed by using AutoDock Vina [ 56 ], Bio Discovery Studio, and package software [ 57 ]. We repeated the docking simulation multiple times to check whether the ligand binds to the same binding site, and in all cases, we found that the same binding site is preferred.…”