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Recently, the treatment of bacterial infection has been very worrisome as a decline in antibiotic sensitivity is hitting a majority of the world population. Among many bacterial infection’s causing agents, Enterococcusspecies and Mycoplasma pneumoniaare highly threatening because of their resistance to powerful antibiotics such as vancomycin, erythromycin, and azithromycin. Herein, effect of polar (DMSO, EtOH, MeOH, H2O) solvation on the quantum chemical parameters, molecular structure, spectroscopy, and the antimicrobial potential of p-phenylenediamine-thiosemicarbazide-formaldehyde (PTSF) terpolymer is presented within the framework of density functional theory (DFT), solvation molecular dynamics, and molecular docking approach. Herein, ethanol was keenly observed with the most insightful properties across all analyses specifically by its high energy gap (4.6344 eV) which accounted for the stability of compound. The molecular docking revealed the binding affinities for PSTF with respect to the best docking modes are −4.6 kcal/mol with LYS 288 and bond distance of 2.82 Å for 5V2M and −5.1 kcal/mol with ASN 770 at 2.27 Å, GLU 767 at 2.61 Å, ARG 777 at 3.69 Å, GLU 775 at 2.57 Å, and ALA 763 at 2.86 Å for 6rj1. From the result obtained, the studied compound has higher binding affinity at the active site of 6RJ1 than that of 5V2M. This suggests that PSTF has greater efficacy for inhibiting the growth of M. pneumoniaethan vancomycin resistant Enterococcus faecalis. Hence, further in vitroand in vivostudies should delve into the more exploration of the reported ligand.

Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions to mitigate global warming. The utilization of nanostructured materials for sensor and adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed to develop more efficient adsorbents. Consequently, this study investigates the viability of metal-doped quantum dots (QDs) as prospective gas-sensing and adsorption materials. Density functional theory (DFT) calculations employing the 6-311 + G(d,p) basis set and three functionals (B3LYP, B3LYP-GD3(BJ), and ɷB97XD) were utilized for this investigation. Three environmentally and health-significant gases (C6H6, CO2, and H2S) were chosen as adsorbates on arsenic (As) and cobalt (Co) functionalized QDs to assess the performance and sensing capabilities of resulting QD surfaces. The analysis encompassed computation of adsorption energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, and other topological aspects for both the surfaces and gases. The outcomes indicate that the GP_As functionalized surface exhibits a lower energy gap, rendering it more reactive and sensitive toward the respective gases (C6H6, CO2, and H2S). Moreover, the calculated adsorption energies of the investigated systems indicate thermodynamic favorability and spontaneity. Notably, our findings suggest that QD_As surfaces possess superior adsorption potential for H2S compared to the other gases examined; nonetheless, all studied QD surfaces demonstrate significant adsorption capacities for C6H6, CO2, and H2S gases.

Obesity represents a significant global health issue that continues to escalate in prevalence. Interestingly, there is a less explored connection between obesity and compromised leptin function. Prior studies have highlighted the limited availability of drugs to address this issue hence, the relentless struggle against obesity persists and the need to develop new therapeutic strategies becomes necessary. In the present study, fatty acids from the seed of Cola lepidotawere utilized to prevent antibody Fab fragment (9F8) (3VG0), an antagonist of leptin from binding to the leptin pocket of the human obesity receptor (ObR) thereby restoring ‘satiety’. This study is the first to investigate the effect of plant derived fatty acids from C. lepidotaseed for the purpose of reversing leptin resistance in obesity condition. Our research employed experimental GCMS extraction technique and theoretical FT-IR and UV–vis analysis and compared result with those reported in literature. All computational methodologies were carried out within the framework of density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory while molecular docking and pharmacokinetics studies were employed to investigate the biological activities and druglikeness of the compounds. Result shows that linoleic acid (LA), methylhexadecanoate (HXD), ocatadecanoic acid methyl ester (ODA) and Bis(2-ethylhexyl) phthalate (BISP) recorded energy gaps of 2.8216 eV, 7.4230 eV, 7.4244 eV, and 5.5849 eV respectively, suggesting that LA is the most reactive while BISP is the most stable as they recorded lowest and highest energy gaps respectively. The dipole moment (μ) result shows that LA recorded the highest dipole moment at 6.1119 Debye (D) indicating that it has the highest polarizability capacity. The order of polarizability is LA > BISP > HXD > ODA. The visualized electron localization function result shows that the red regions are electron rich, followed by yellow region then green and finally blue region. Electron density was distributed within the O and H atoms of the molecules indicating strong electronegativity nature of oxygen and hydrogen atoms of the compounds. LA, ODA and HXD absorbed light at the vacuum level UV region while BISP absorbed light at the UV visible region. The compounds exhibited C–H and C–O stretching vibrations except for ODA that lacks the C–O functional group. The compounds exhibited biological activities with the target receptor protein (leptin antagonist) with bis(-2ethylhexyl) phthalate (BISP) having a docking score of −4.4 kcal/mol and containing the highest number of favorable hydrogen bond interactions with LYS41, PRO42, GLN44, GLY43 residues along the polypeptide L chain and PRO173 along the polypeptide H chain of the receptor. These interactions predominantly induced conformational changes in the amino acid sequence of the protein, thereby disrupting its three-dimensional structure and mitigating the antagonistic effects at the leptin binding domain (LBD) of the human obesity receptor (ObR), thus, effectively reversing leptin resistance in obese condition. Importantly, the pharmacokinetics revealed favorable drug-like properties with no toxicity effects with respect to hepatotoxicity, immunotoxicity, cytotoxicity, mutagenicity, carcinogenicity and did not also penetrate the blood-brain barrier (BBB) or exhibit clearance delays. The therapeutic strategy presented in this study is highly thoughtful and capable of recording huge success in obesity management, thereby reducing the burden of obesity on other chronic diseases. Therefore, these compounds have positioned themselves as promising agents in leptin resistance reversal and obesity management, warranting significant interest as potential drug candidates.