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Abstract HIV is one of the most threatening health conditions with a highly increasing rate, affecting millions of people globally, and from its time of discovery until now, its potential cure cannot be explicitly defined. This challenge of having no/low effective drugs for the subjected virus has called for serious attention in the scientific world of virus disease therapeutics. Most of these drugs yields low effectiveness due to poor delivery; hence, there is a need for novel engineering methods for efficient delivery. In this study, two nanomaterilas (graphene; GP, and fullerene; C60) were modelled and investigated with sulfur (S), selenium (Se), and oxygen (O) atoms, to facilitate the delivery of zidovudine (ZVD). This investigation was computationally investigated using the density functional theory (DFT), calculated at B3LYP functional and Gd3bj/Def2svp level of theory. Results from the frontier molecular orbital (FMO), revealed that the GP/C60_S_ZVD complex calculated the least energy gap of 0.668 eV, thus suggesting a favourable interactions. The study of adsorption energy revealed chemisorption among all the interacting complexes wherein GP/C60_S_ZVD complex (-1.59949 eV) was highlighted as the most interacting system, thereby proving its potential for the delivery of ZVD. The outcome of this research urges that a combination of GP and C60 modified with chalcogen particularly, O, S, and Se can aid in facilitating the delivery of zidovudine.

Abstract High quantity of chemical pesticides spraying in conventional cotton production systems may affect negatively natural ecosystems components. This study examined the contamination levels of soil in Benin's cotton production system in West Africa by residues of pesticides used in cotton farming. One hundred and fourteen soil samples from six conventional and organic cotton production systems were collected and analysed. Multi-class pesticide residues were extracted from the soil samples, and analysed using respectively modified QuEChERS extraction and LC–MS/MS chromatography methods. Results showed an overall soil contamination to emamectin benzoate (18.5 μg/kg), imidacloprid (116.3 μg/kg), profenofos (12.7 μg/kg), acetamiprid (10.8 μg/kg), triasophos (12.6 μg/kg), abamectin (14.3 μg/kg), and deltamethrin (10.4 μg/kg). Especially, emamectin benzoate was detected with a high contamination in Banikoara district (18.5 μg/kg). Nevertheless, these contaminations were not deemed threatening from a toxicological perspective. Soils in conventional cotton cultivation displayed lower organic matter levels but higher concentrations of pesticides, whereas soils in organic cotton cultivation were less degraded and contaminated. Consequently, it is imperative to conduct environmental risk assessments and monitor key pesticide metabolites to establish sustainable cotton production systems in Benin.

The intrinsic structural characteristics of covalent organic frameworks (COFs) significantly influence their adsorption capabilities, particularly in the context of glyphosate. In this study, diverse COFs, incorporating distinctive functional groups (-COOH, -NH2, -NO2, and -CF3), were strategically designed to showcase the effectiveness of functionalized COFs in adsorbing glyphosate utilizing density functional theory (DFT) at the M06-2X/Gen/6-311G(d)/LanL2DZ method. The non-covalent nature of interactions seen in the systems was through a visual study, such as QTAIM and NCI analyses. In this study, the adsorption phenomena results in chemisorption, with the GCS@COF–NH2 (CN1) complex possessing the highest negative adsorption energy of –1.313 eV. Also, relatively higher adsorption energy values were observed in GCS@COF–CF3 (CC1) (–1.305 eV), GCS@COF–COOH (CC2) (–1.239 eV), and GCS@COF–NO2 (CN2) (–1.147 eV) complexes. The functionalized surfaces are stabilized due to the increment in Eg values upon adsorption, with CN2 and CN1 complexes possessing the least energy gap values, indicating relatively lower stability and higher electrical conductivity, electron distribution, and sensitivity. Hence, the COF–NH2 surface has the potential to be used as an adsorbent material for glyphosate pollutants, then followed by the COF–NO2 surface.

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.

This study is aimed at evaluating the impact of solvation on the structural, spectroscopy (UV, NMR, FT-IR), reactivity, bonding interactions, and the drug potential of Pyridine 4-Carbaldehyde Semi-carbazone (PCS) against the disease (cholera) causing protein in the Gram-negative bacterium; Vibrio cholerae. Notably, the study was carried out using both experimental and theoretical calculations based on density functional theory (DFT) at the GD3B/B3LYP/6–311G++(2D,2P) level of theory along with molecular docking. Results from the UV- spectrum showed very fair absorption levels across the different solvents used, with theoretical peaks at 463 nm, 467 nm, 470 nm and 468 nm for PCS_DMSO, PCS_ETOH, PCS_H2O and PCS_MEOH, respectively. The study reveals discrepancies between experimental and theoretical 1H NMR shifts. However, theoretical 13C NMR shifts show minute differences. RDG analysis reveals steric repulsions in the pyridine ring. Whereas, the investigation of electronic properties reveal that the decreasing order of PCS_DMSO (3.668 eV) > PCS_H2O (3.206 eV) > PCS_MEOH (3.202 eV) > PCS_ETOH (0.312 eV). The results of docking showed that PCS had binding affinities of -5.0 Kcal/mol with protein 7P3R and -5.4 Kcal/mol with protein 1XTC which happen to be much lesser than -10.2 Kcal/mol formed between erythromycin and 7P3R. However, erythromycin formed a non-feasible bonding interactions with 1XTC with biding affinity of 18.0 Kcal/mol. Results of the MD simulation showed that PCS-MEOH had a higher energy value than PCS-DMSO, PCS-ETOH, and PCS-H2, indicating that it can interact with other substances more effectively, disperse more quickly. These results from the various studied objectives, however, suggest Pyridine 4-Carbaldehyde Semi-carbazone to be a lead compound for tackling the incidence, distribution and prevalence of cholera.

High quantity of chemical pesticides spraying in conventional cotton production systems may affect negatively natural ecosystems components. This study examined the contamination levels of soil in Benin's cotton production system in West Africa by residues of pesticides used in cotton farming. One hundred and fourteen soil samples from six conventional and organic cotton production systems were collected and analysed. Multi-class pesticide residues were extracted from the soil samples, and analysed using respectively modified QuEChERS extraction and LC–MS/MS chromatography methods. Results showed an overall soil contamination to emamectin benzoate (18.5 μg/kg), imidacloprid (116.3 μg/kg), profenofos (12.7 μg/kg), acetamiprid (10.8 μg/kg), triasophos (12.6 μg/kg), abamectin (14.3 μg/kg), and deltamethrin (10.4 μg/kg). Especially, emamectin benzoate was detected with a high contamination in Banikoara district (18.5 μg/kg). Nevertheless, these contaminations were not deemed threatening from a toxicological perspective. Soils in conventional cotton cultivation displayed lower organic matter levels but higher concentrations of pesticides, whereas soils in organic cotton cultivation were less degraded and contaminated. Consequently, it is imperative to conduct environmental risk assessments and monitor key pesticide metabolites to establish sustainable cotton production systems in Benin. [ABSTRACT FROM AUTHOR]