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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 pneumonia and 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 pneumonia and 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.

Parasitic infections such as lymphatic filariasis (elephantiasis) solely result from the infestation of a slender and thread-like worm. This condition precipitates swelling, often accompanied by skin alterations, potentially leading to substantial disability and disfigurement. Recent advancements in preventive measures for lymphatic filariasis encompass mass drug administration (MDA) involving antifilarial drugs. To that effect, this investigation employs an experimental and theoretical approach, utilizing the DFT/6–311++(2p,2d)/ωB97X-D level of theory, to evaluate the anti-filarial properties of a thiadiazol derivative, designated by the code (PTA). The comparative analysis of the spectroscopic data (FT-IR, UV, and NMR) was observed to be in good agreement. The geometry equilibration, it was observed that attributed to the influence of solvents and their properties, including the dielectric constant and polarity C18-S2 bond exhibited the highest bond length values 1.80208 (Å) in a gaseous environment. In the comparison of energy gaps, PTA_DMSO exhibited the smallest gap at 3.899 eV, while PTA_Water displayed a broader gap at 4.724 eV. PTA_Chloroform and PTA_Gas followed closely with energy gaps of 4.718 and 4.599 eV, respectively. The smaller energy gap observed in PTA_DMSO suggests higher reactivity and lower stability of the compound in this solvent. This finding underscores the potential efficacy of the ligand in DMSO as a promising drug candidate in this particular medium. From the molecular docking analysis shows the hydrogen bonds formed between 3VKL and PTA are four hydrogen bonds with a binding affinity of -4.6 kcal/mol, while with the two standard drugs, dimethylcarbamazine, one hydrogen bond with a binding affinity of -4.30 kcal/mol and albendazole with three hydrogen bonds with a binding affinity of -5.3 kcal/mol. Also, with 4BME protein, three hydrogen bonds with a binding affinity of -4.6 kcal/mol for PTA, one hydrogen bond for diethylcarbamazine with a binding affinity of -4.6 kcal/mol and two hydrogen bonds for albendazole with a binding affinity of -2.9 kcal/mol.

Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a serious threat to world health. Exploring new molecular possibilities is essential in order to create newer antifungal medicines to address this challenge. Herein, the use of density functional theory at the B3LYP-D3BJ/aug-cc-pVDZ method along with the in silico molecular docking was utilized to examine the effects of polar (DMSO, ethanol, water) solvation on the reactivity, spectral (NMR, UV, FT-IR) investigation, and the antifungal potential of a bis[ethyl2-(4-hydroxy-3-{(E)-[(1,3-benzothiazol-2-yl)inimo]methyl} phenyl)-4-methyl-1,3-thiazole-5-carbo -xylate (BTZ). The study finds that polar solvents exert a notable influence on BTZ's reactivity, with the highest energy gap observed in the gas phase with a value of 3.4939 eV while in the solvents; the values are 3.4477, 3.4477, and 3.4422 eV for DMSO, ethanol, and water, respectively. This observation implies that BTZ may exhibit varying degrees of reactivity under different solvents. To evaluate BTZ's suitability as a potential antifungal agent, absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted which reveals that BTZ adheres to Lipinski's rule of five, demonstrating its drug-like potential. Molecular docking simulations against Candida albicans proteins (1ZAP and 6ZDU) show promising binding affinities, with BTZ exhibiting a strong interaction with 1ZAP (-5.4 kcal/mol). The findings of this research contribute valuable insights into the reactivity and potential antifungal activity of BTZ, providing a promising candidate for further exploration in the quest for effective treatments against Candida infections.

Tuberculosis which is mainly caused by Mycobacterium tuberculosis remains of public health importance due to the resistance of the causative pathogen to the present antibiotics used as treatment options. This resistance has led to the need for the discovery of new treatment options. Herein, the isolation, geometrical optimization, spectroscopic NMR and FT-IR analysis, a study of weak interactions, electronic properties, and the in-silico biological activity of 3,3′-di-O-methyl ellagic acid (DMA) were determined. In addition, the effect of solvent on the kinetic stability, reactivity, and other electronic properties of DMA was determined in three solvents; DMSO, methanol, and water. Also, the biological activity potential and the drug-likeness of DMA were determined using molecular docking protocol and ADMET studies. The studied compound was isolated using column and thin-layer chromatography techniques while characterization was done using spectroscopic techniques. Key vibrations in the compound are C = O vibrations, C = C vibrations, C-H vibrations, –CH3 vibrations, and O-H vibrations. A study of quantum descriptors revealed that DMA is more reactive in water with an energy gap of −3.162 eV and those in three solvents are −3.163, −3.944, and −4.3022 eV in methane, gas, and water respectively. The compound shows great optical potentials with dipole moments of 3.2415D, 5.221D, 5.2015D, and 4.469D in water, DMSO, methanol, and Gas-phase respectively which are greater than that of urea used in the comparison. The QTAIM analysis based on the bond ellipticity