Influence of intramolecular hydrogen bonding interaction on the molecular properties of N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study

Bioactivity of a radical scavenger bis(pyrazolium p-toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis

“…The mode of interaction between the proposed drug (BPPTS) and targets is through a strong intermolecular N-H⋯O, C-H⋯O, O-H⋯O hydrogen bonding and C-H⋯π, π⋯π stacking interactions. 44 This is further evidenced by the experimental biological screening and molecular docking studies discussed elsewhere in this paper. Fig.…”

Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

“…The emergence of prime intensity signals in the region δ 120–130 ppm is indicative of the carbons in the aromatic ring. The signals in the low field region (– 20–50 ppm) manifest the being of methyl, methylene and methane carbons present in the compound [64] . Signals at C 3 ( δ 133.25 ppm) and C 5 ( δ 128.46 ppm) are granted to phenyl ring bordening on the electronegative chlorine atom which leads to deshielding of carbon by attracting all electron clouds towards chlorine atom and results in the increase of chemical shift value.…”

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

“…In the solid state, the π → π* absorption is at 293.292 nm and n → π* transition is red shifted to 320.577 nm. It is noted theoretically that PIDAA has no absorption in the entire visible region and low energy band gap which is an essential feature for the frequency doubling process in solid state lasers [64]. The calculated band at 320.577 nm in the theoretical spectrum corresponds to the transition of HOMO to LUMO (97%).…”