Antifungal properties and molecular docking of ZnO NPs mediated using medicinal plant extracts.

Significant postharvest losses and food safety issues persist in many developing nations, primarily due to fungal activities, including mycotoxin production. In this study, green synthesised zinc oxide nanoparticles (ZnO-NPs) were prepared from leaf extracts of Syzygium cordatum (ZnO 1), Lippia javanica (ZnO 2), Bidens pilosa (ZnO 3), and Ximenia caffra (ZnO 4). Physicochemical characteristics of the ZnO-NPs were determined using X-ray diffraction (XRD), Fourier transmission Infrared spectroscopy and ultraviolet-visible (UV-vis) spectroscopy, scanning electron microscopy (SEM), and transmission electron microscopy (TEM).

Injury-severity analysis of crashes involving defective vehicles and accounting for the underlying socioeconomic mediators.

Crashes occur from a combination of factors related to the driver, roadway, and vehicle factors. The impact of vehicles on road crashes is a critical consideration within road safety analysis, even though not much studies have been conducted in this area. This study assessed how various vehicle and other crash factors are significantly associated with crash outcomes.

Drug Reprofiling to Identify Potential HIV-1 Protease Inhibitors.

The use of protease inhibitors in human immunodeficiency virus type 1 (HIV-1) treatment is limited by adverse effects, including metabolic complications. To address these challenges, efforts are underway in the pursuit of more potent and less toxic HIV-1 protease inhibitors. Repurposing existing drugs offers a promising avenue to expedite the drug discovery process, saving both time and costs compared to conventional de novo drug development.

Discovery of Selective Dopamine Receptor Ligands Derived from (-)-Stepholidine via C-3 Alkoxylation and C-3/C-9 Dialkoxylation.

We evaluated C-3 alkoxylated and C-3/C-9 dialkoxylated (-)-stepholidine analogues to probe the tolerance at the C-3 and C-9 positions of the tetrahydroprotoberberine (THPB) template toward affinity for dopamine receptors. A C-9 ethoxyl substituent appears optimal for D1R affinity since high D1R affinities were observed for compounds that contain an ethyl group at C-9, with larger C-9 substituents tending to decrease D1R affinity. A number of novel ligands were identified, such as compounds and , with nanomolar affinities for D1R and no affinity for either D2R or D3R, with compound being identified as a D1R antagonist for both G-protein- and β-arrestin-based signaling.

Severity analysis of single-vehicle left and right run-off-road crashes using a random parameter ordered logit model.

Objectives: Single vehicle (SV) run-off-road crashes are a major cause of severe injury and fatality. Such crashes can result in different levels of severity depending on the direction (i.e.

Severity analysis of crashes involving in-state and out-of-state large truck drivers in Alabama: A random parameter multinomial logit model with heterogeneity in means and variances.

The trucking sector contributes significantly to the economic vitality of the United States. Large trucks are primarily used for transporting goods within and across states. Despite its economic importance, large truck crashes constitute public safety concerns.

Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan.

Synthesis of sulfonamide through an indirect method that avoids contamination of the product with no need for purification has been carried out using the indirect process. Here, we report the synthesis of a novel sulfonamide compound, ({4-nitrophenyl}sulfonyl)tryptophan (DNSPA) from 4-nitrobenzenesulphonylchloride and L-tryptophan precursors. The slow evaporation method was used to form single crystals of the named compound from methanolic solution.

Discovery of Novel HIV Protease Inhibitors Using Modern Computational Techniques.

The human immunodeficiency virus type 1 (HIV-1) has continued to be a global concern. With the new HIV incidence, the emergence of multi-drug resistance and the untoward side effects of currently used anti-HIV drugs, there is an urgent need to discover more efficient anti-HIV drugs. Modern computational tools have played vital roles in facilitating the drug discovery process.

A Review on the Molecular Mechanisms of Action of Natural Products in Preventing Bone Diseases.

The drugs used for treating bone diseases (BDs), at present, elicit hazardous side effects that include certain types of cancers and strokes, hence the ongoing quest for the discovery of alternatives with little or no side effects. Natural products (NPs), mainly of plant origin, have shown compelling promise in the treatments of BDs, with little or no side effects. However, the paucity in knowledge of the mechanisms behind their activities on bone remodeling has remained a hindrance to NPs' adoption.

Design, synthesis, and molecular docking of cysteine-based sulphonamide derivatives as antimicrobial agents.

Background And Purpose: The preponderance of microbial infections remains a global challenge. In the present study, synthesis of novel cysteine-based antimicrobial agents and their biological evaluation is reported.

Experimental Approach: The reaction of -toluenesulphonyl chloride with cysteine afforded 2-{[(4-methylphenyl)sulphonyl]amino}-3-sulphanylpropanoic acid which was acetylated based on Lumiere-Barbier method using acetic anhydride.

Synthesis, Biological and In Silico Studies of a Tripodal Schiff Base Derived from 2,4,6-Triamino-1,3,5-triazine and Its Trinuclear Dy(III), Er(III), and Gd(III) Salen Capped Complexes.

A tripodal Schiff base ligand, 2,4,6-Tris(4-carboxybenzimino)-1,3,5-triazine (MT) and its trinuclear Dy(III), Er(III), and Gd(III) complexes were synthesized. These were characterized using UV-visible, IR, H, and C NMR spectroscopies, elemental analysis, and molar conductivity measurements. The spectral studies indicate that the ligand is hexadentate and coordinates to the Ln(III) ions through the oxygen atoms of the carboxylic group.

Novel Dipeptides Bearing Sulfonamide as Antimalarial and Antitrypanosomal Agents: Synthesis and Molecular Docking.

Objective: Currently, there is a problem of ineffective chemotherapy to trypanosomiasis and the increasing emergence of malaria drug-resistant parasites. The research aimed at the development of new dipeptide-sulfonamides as antiprotozoal agents.

Background: Protozoan parasites cause severe diseases, with African human trypanosomiasis (HAT) and malaria standing on top of the list.

Novel Leu-Val Based Dipeptide as Antimicrobial and Antimalarial Agents: Synthesis and Molecular Docking.

The increase of antimicrobial resistance (AMR) and antimalarial resistance are complex and severe health issues today, as many microbial strains have become resistant to market drugs. The choice for the synthesis of new dipeptide-carboxamide derivatives is as a result of their wide biological properties such as antimicrobial, anti-inflammatory, and antioxidant activities. The condensation reaction of substituted benzenesulphonamoyl pentanamides with the carboxamide derivatives using peptide coupling reagents gave targeted products ().

Synthesis and biological evaluation of Val-Val dipeptide-sulfonamide conjugates.

Novel Val-Val dipeptide-benzenesulfonamide conjugates were reported in this study. These were achieved by a condensation reaction of p-substituted benzenesulfonamoyl alkanamides with 2-amino-4-methyl-N-substituted phenyl butanamide using classical peptide-coupling reagents. The compounds were characterized using Fourier transform infrared, H-nuclear magnetic resonance (NMR), C-NMR, and electrospray ionization-high-resolution mass spectrometry spectroscopic techniques.

Heteroleptic Metal Complexes of a Pyrimidinyl Based Schiff Base Ligand Incorporating 2,2'-Bipyridine Moiety: Synthesis, Characterization, and Biological Studies.

A sequence of transition metal complexes of Mn(II), Co(II), Ni(II), and Cu(II) incorporating a novel pyrimidinyl based Schiff base ligand, 2-(4,6-dimethylpyrimidin-2-ylamino)naphthalene-1,4-dione (HL) and 2,2'-bipyridine has been synthesized and characterized using elemental, magnetic, conductance, infrared (FT-IR), nuclear magnetic resonance (H- and C-NMR), electronic (UV-Vis), electrospray ionization mass spectrometry (ESI-MS), thermographic analysis (TGA), and molecular docking studies. The acquired results were consistent with the adoption of the chemical formula, [M(X)(L)(Y)]·HO (where M = Mn, Co, Ni, and Cu; L = Schiff base; X = 2,2'-bipy; Y = OAc; and = 0,1) for the metallic complexes. HL ligand acts as a bidentate chelator and coordinates to metallic ion centre through carbonyl oxygen atom and deprotonated imide nitrogen.

Biological Activity Evaluation of Some New Benzenesulphonamide Derivatives.

Bacterial resistance to antibiotics has become one of the most challenging problems of infectious disease treatment. Ten new derivatives of benzenesulphonamide bearing carboxamide functionality were synthesized and investigated for their anti-inflammatory, anti-microbial and anti-oxidant activities. The base promoted reactions of the appropriate amino acids with substituted benzenesulphonyl chlorides gave the benzene sulphonamides () in excellent yields.

New carboxamides bearing benzenesulphonamides: Synthesis, molecular docking and pharmacological properties.

Ten new derivatives of benzenesulphonamide bearing carboxamide functionality were synthesized and investigated for their in vitro antimicrobial, antioxidant and in vivo anti-inflammatory activities. Compound 9d inhibited carrageenan induced rat-paw oedema at 93.81, 88.

Novel Phenoxazinones as potent agonist of PPAR-α: design, synthesis, molecular docking and in vivo studies.

Background: The use of statin, a 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitor for the treatment of dyslipidemia has been associated with dose limiting hepatoxicity, mytotoxicity and tolerability due to myalgias thereby necessitating the synthesis of new drug candidates for the treatment of lipid disorder.

Methods: The reaction of appropriate benzenesulphonamide with substituted phenoxazinone in the presence of phenylboronic acid gave the targeted compounds. The molecular docking study were carried out using autodock tool against peroxisome proliferator activated receptor alpha.

Novel anti-inflammatory and analgesic agents: synthesis, molecular docking and in vivo studies.

Twelve new derivatives of benzothiazole bearing benzenesulphonamide and carboxamide were synthesised and investigated for their in vivo anti-inflammatory, analgesic and ulcerogenic activities. Molecular docking showed an excellent binding interaction of the synthesised compounds with the receptors, with 17c showing the highest binding energy (-12.50 kcal/mol).

Angular Phenozaxine Ethers as Potent Multi-microbial Targets Inhibitors: Design, Synthesis, and Studies.

The reaction of diaza-5H-benzo[a]phenoxazin-5-one and 5H-benzo[a]phenoxazin-5-one with various phenols catalyzed by Pd/t-BuXPhos/KPO system gave previously unknown ether derivatives ( and ) in good yields. UV-visible, FTIR, and H NMR data were used to confirm structures of the synthesized compounds. The parent compounds and the derivatives were screened for their drug-likeness and binding affinities to the microbial targets through molecular docking.

Oxazin-5-Ones as a Novel Class of Penicillin Binding Protein Inhibitors: Design, Synthesis and Structure Activity Relationship.

Penicillin binding proteins (PBPs) are normal constituents of bacterial which are absent in mammalian cells. The theoretical binding modes of known oxazin-5-ones toward the protein were used as a guide to synthesis new inhibitors. Structural studies of protein-ligand complexes revealed that conformational discrepancies of the derivatives in the protein's binding site gave rise to the variation in their inhibition constant which ranged from 68.

Immunomodulatory effects of Stachytarpheta cayennensis leaf extract and its synergistic effect with artesunate.

Background: The leaves of Stachytarpheta cayennensis C. Rich. (Verbenaceae) have been reported to possess potent anti-inflammatory and anti-malarial activities.