Experimental and DFT studies of 2-methyl-quinoxaline and its silver (I) complex: Non-covalent interaction analysis, antimicrobial activity and molecular docking study

An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5‐chloro‐1H‐benzimidazole and its newly synthesized silver(I) complex

“…In a previous study, the frequency values of the free indazole molecule and the synthesized silver nitrate complex were given. In this study, it was stated that the C=N stretching vibration observed at 1620 cm −1 for the indazole molecule shifted to 1630 cm −1 in its silver nitrate complex, and the reason for this shift was the coordination of the N atom and the Ag atom 65 . In another study in the literature, metal complexes of benzimidazole derivatives have been synthesized.…”

“…In another study, one of the Ag‐N vibrational bands of the synthesized (C 10 H 9 N 3 ) · AgNO 3 complex was observed at 119 cm −1 68 . Ag‐O vibrations were also measured at 124 and 100 cm −1 for the AgNO 3 complex of 2‐methyl‐quinoxaline 69 …”

“…When the absorbance peaks of the 5ClBZ molecule and [Ag(5ClBZ) 2 (NO 3 )] complex were compared in the experimental UV‐Vis spectrum, it was determined that the peaks obtained at 214 and 244 nm for the free ligand shifted to 223 and 254 nm, respectively. This shift in the absorbance peaks is an indication that the free ligand and the Ag atom are coordinated 65 . The experimental bands of the ligand and silver complex are mainly due to H − 1 → L and H − 3 → L − 3 excitations (Table 4), which are assigned to π → π* and n → π* transitions, respectively.…”

“…68 Ag-O vibrations were also measured at 124 and 100 cm À1 for the AgNO 3 complex of 2-methyl-quinoxaline. 69 To determine the agreement between the experimental frequency values of the [Ag(5ClBZ) 2 (NO 3 )] complex and the calculated frequency values, a correlation graph was drawn (Figure S3), and the R 2 value was determined for the grade line. The R 2 value is 0.9998, and this result shows that the experimental and calculated frequency values are highly compatible.…”

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…The electron localization function (ELF) and the localized orbital locator (LOL) are maps that are used in surface analysis based on covalent bonds to determine regions with a high probability of finding electron pairs in molecular space [56] . ELF and LOL color maps for electron density charge distribution are presented in Fig.…”