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The sobering reality is that numerous infectious diseases can no longer be effectively treated with antibiotics, necessitating immediate attention and action. Therefore, this study explores a thiadiazol derivative for the purpose of elucidating its antibacterial efficacy against carbapenem-resistant Klebsiella pneumoniaand Pseudomonas aeruginosa. Prior to this examination, the compound (DOP) under study was structurally and electronically investigated utilizing density functional theory (DFT) at the ωB97XD/6–311++G(d, p) level of theory. Interestingly, this comprehensive investigation encompassed spectral analyses including FT-IR, and UV-excitation all studied in different solvents including DMSO, water, and methanol. Results of the frontier molecular orbital (FMO) analysis, DOP_gas showcased the lowest energy gap of 3.943 eV, implying heightened reactivity. Substantially, results from the pharmacokinetic studies illuminated facets of distribution, metabolism, and toxicity. Thus, registering the compound to possess incredible drug-like properties suggesting no detriments in terms of treatment. Notwithstanding, resounding results from the molecular docking studies presented DOP exhibited notable binding affinities and formed strong conventional hydrogen bonds with specific residues, indicating robust interactions. Particularly, DOP_6V78 and DOP_4WEJ displayed the highest affinities of -11.0 kcal/mol and 10.1 kcal/mol against Klebsiella pneumoniaand Pseudomonas aeruginosa, respectively. These findings underscore the potential therapeutic efficacy of DOP against Carbapenem-resistant strains, suggesting its favorable attributes in comparison to conventional drugs in terms of binding affinity and interaction strength.

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic arsenic exists mainly in fish, shellfish, and other aquatic life and as a result of this, it may be contaminated in edible consumables such as rice and poorly purified drinking water. Exposure to this toxic gas can cause severe lung and skin cancer as well as other related cancer cases. Therefore, the need to develop more efficient sensing/monitoring devices to signal or detect the presence of excessive accumulation of this gas in our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) to investigate the nanosensing efficacy of metal-decorated coronene quantum dot (QD); (CadecQD, AldecQD, KdecQD, and MgdecQD) surface towards the efficient trapping of AsH3gas molecule in an attempt to effectively detect the presence of the gas molecule which would help in reducing the health risk imposed by the AsH3. The result obtained from the electronic studies reveals that the engineered molecules interacted more favorably at the gas and water phase than other solvents, owing to their varying calculated adsorption energies (Eads). It was observed that the decoration of potassium and aluminum into the QD surface enhanced the adsorption process of AsH3gas onto KdecQD and AldecQD surfaces with a comparably moderate level of stability exhibited by the said systems, which is evidently shown by the excellent energy gap (Eg) of 6.9599 eV and 7.3313 eV respectively for the aforementioned surfaces.

Experimental and theoretical investigation of the anti-hypertensive activity of novel 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide (MBPNPP) was carried out. The experimental approach followed the dietary induction of spontaneously hypertensive adult male Wistar rats (SHRs) using 66% w/v D-fructose and the angiotensin I-converting enzyme (ACE) inhibitory activity assay while the theoretical study was achieved using DFT calculations and molecular docking against hypertension responsive proteins. The Becke-3-Paramater-Lee-Yang-Parr (B3LYP) functional/6-311G++(d,p) basis set was adopted. The molecular electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and other chemical reactivity parameters were evaluated to bring to light, the reactivity and stabilization mechanisms of MBPNPP. The highest daily oral dose of MBPNPP (10 mg/kg) significantly prevented increase in systolic blood pressure (SBP) comparable to positive and normal control groups receiving captopril (10 mg/kg/day) and distilled water (5 ml/kg) ad libitumrespectively from 167.23 (negative control) to 124.50 and 120.17 (positive control). Molecular simulation was also carried out with target proteins; 2ydm, 2 × 8Y, and 3ZQZ, and the theoretical data expresses a much plausible therapeutic significance towards the control of hypertension. The frontier orbital energy gap of 3.066 eV was an indicator that the charge transfer interaction occurred within the molecule and indicates high chemical reactivity. Relative to the reference drug, Spironolactone, the compound under study showed a significant binding affinity of -9.0kcal/mol, -8.3kcal/mol, and -7.9kcal/mol with the target proteins and better protein-ligand hydrogen bond interactions. The data gathered from the experimental and theoretical analysis including the docking scores showed excellent anti-hypertensive activity by MBPNPP.

•Carbon base materials: C12N12, C12P12and C12Si12were investigated using DFT as storage materials for hydrogen molecule.•adsorption is thermodynamically favored with negative values for Gibbs free energy and change in Enthalpy.•The weak interactions obtained for examined adsorptions suggest and excellent hydrogen molecule trapping•The decrease in HOMO-LUMO gap and the plot for DOS confirms the adsorption properties.•C12P12nanocage provides the optimum surface for adsorbing the hydrogen molecule.