Investigation on synthesized sulfonamide Schiff base with DFT approaches and in silico pharmacokinetic studies: Topological, NBO, and NLO analyses.

The sulfonamide Schiff base (C16H14N4O3S) was successfully synthesized and experimentally ascertained. The main purpose of this research is to investigate the geometry of the aforesaid molecule using both experimental and density functional theory (DFT) techniques and determine its drug likeness characteristics, docking ability as an insulysin inhibitor, and its NLO property. For the computational investigations the DFT approaches were utilized at the B3LYP level with the 6-311G+(d,p) basic set. The experimental results of the compound (such as FT-IR, UV-Vis, and 1H NMR) were compared with simulated data. The both results were well and consistent with previously related published data. The obtained spectral results confirm the formation of the Schiff base compound. Both π-π* and n-π* interactions were found in experimental and computational UV-Vis spectra, as well as in the natural bond orbital (NBO) study. The molecular, electronic, covalent, and non-covalent interactions were analyzed using DFT studies. Both experimental and simulation results revealed that the compound is successfully formed and relatively stable. The compound with a lower band gap showed high chemical reactivity. The medicinal characteristics of the compound were evaluated using in silico medicinal methods. The investigated compound was also followed Pfizer, Golden Triangle, GSK as well as Lipinski's rules. Therefore, the compound has more favorable absorption, distribution, metabolism, excretion, and toxicity (ADMET) profile and it can be used as non-toxic oral drug candidate. The compound was exhibited good insulysin inhibitory activity and it has almost eighteen times higher non-linear optical properties than urea and three times higher than potassium dihydrogen phosphate (KDP).

Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative.

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. The foremost objective of this study was to explore the molecular geometry of the aforementioned compound and determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer and antioxidant activities. The molecular structure of this compound was optimized using the B3LYP/6-311G+(d,p) level of theory. The compound was completely characterized utilizing both experimental and DFT approaches. Molecular electrostatic potential, frontier molecular orbitals, Fukui function, drug likeness, and in silico molecular docking analyses of this compound were performed. Wave functional properties such as localized orbital locator, electron localization function and non-covalent interactions were also simulated. The compound was screened for anticancer and antioxidant activities using in vitro technique. The observed FT-IR, UV-Vis, and 1H NMR results compared with simulated data and both results were fairly consistent. The experimental and computational spectral findings confirm the formation of the Schiff base compound. Both π-π* and n-π* transitions were observed in both experimental and computational UV-Vis spectra. The examined compound followed to Pfizer, Golden Triangle, GSK, and Lipinski's rules. Consequently, it possesses a more favorable absorption, distribution, metabolism, excretion, and toxicity (ADMET) profile, making it a suitable candidate for non-toxic oral drug use. Moreover, the compound exhibited promising insulysin inhibition activity in an in silico molecular docking. The compound showed in vitro anticancer activity against A549 cancer cells with an IC50 value of 40.89 µg/mL and moderate antioxidant activity.

Suicide in Bangla Movie and Drama: A Content Analysis.

We aimed to assess how suicidality has been depicted in Bangla movies and dramas. We conducted a search on YouTube by using search terms to identify movies and dramas with suicidal scripts. The search was performed between February and May 2022 resulting in 71 items consisting of 35 Bangla movies and 36 Bangla dramas. We scrutinized the contents of movies and dramas against our pre-designed instrument and we assessed their quality against World Health Organization guidelines. Among the 71 suicidal behaviors, 46.5% were suicides, 72% of the suicidal behavior was noted in young adults, 63.9% were unmarried, and 69% attempts were found in prominent characters. Hanging was found as the most prominent method (25.4%) and premarital and extramarital affairs and sexual harassment were the most prominent risk factors (60.6%). The potentially harmful characteristics were present in almost all events whereas potentially helpful contents were mentioned very minimally.