Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

Abstract

Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on molecular structure and on energy are implemented using the 6-311þþG(d,p) basis set by DFT/B3LYP method. The UV-Vis spectrum of 5B3N2C was obtained by TD-DFT with chloroform as a solvent. The analysis of molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) were used to evaluate, the entire electron density and organic reactive sites of 5B3N2C. The electron-hole conversions were conjointly deliberated. Donor-acceptor interactions (NBO) analysis examines the intra-and intermolecular charge transfer, hyper conjugate interaction of the compound. The orbital molecular contributions are evaluated by density of states (DOS and PDOS). To discern the reactivity of the molecule, topology analyses were done. The biological prominence of the 5B3N2C molecule was investigated in a pertinent study of molecular docking with target protein 3CEJ exhibiting the centromere associated protein inhibitor property. Molecular Dynamics simulations were done to assess the stability of the complex. 5B3N2C physiochemical parameters were also compared to those of widely viable medications Ispinesib and Lonafarnib.

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

“…The investigation of non‐covalent interactions within the molecule is conducted using RDG is present in Figure 14. This technique is highly valuable for the investigation of weak interactions, such as van der Waals contacts and steric effects (repulsive interactions) occurring within a molecule [73] . The utilization of multi‐wave function software (Multiwfn) helps the examination of reduced density gradient analysis.…”

“…This technique is highly valuable for the investigation of weak interactions, such as van der Waals contacts and steric effects (repulsive interactions) occurring within a molecule. [73] The utilization of multi-wave function software (Multiwfn) helps the examination of reduced density gradient analysis. The observed density gradient is dependent on the electron density.…”

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

“…Images of the studied substances in ELF and LOL formats are shown on the color tint map and contour maps of the hydrogen bond region in Figure 5 . The ELF map was built in the range of 0.0–1.0; however, delocalized electrons are projected in a reduced range (<0.5) [ 48 , 49 ]. If an electron position dominates in the electron density, then the LOL phase reaches the upper region (>0.5) [ 50 , 51 ].…”

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

“…The ELF and LOL maps were created by employing Multiwfn software. [ 70 ] The colored ELF and LOL maps is represented in Fig. 9, are instituted in the same file.…”