Deciphering the Potential Therapeutic Effects of Hydnocarpus wightianus Seed Extracts using in vitro and in silico approaches.

Phytocompounds possess the potential to treat a broad spectrum of disorders due to their remarkable bioactivity. Naturally occurring compounds possess lower toxicity profiles, which making them attractive targets for drug development. Hydnocarpus wightianus seeds were extracted using ethanol, acetone, and hexane solvents. The extracts were evaluated for phytochemicals screening and other therapeutic characteristics, such as free radicals scavenging, anti α-amylase, anti α-glucosidase, and anti-bacterial activities. The ethanolic extract exhibited noteworthy antibacterial characteristics and demonstrated considerable antioxidant, and anti-diabetic effects. The IC50 value of the ethanolic extract for Dpph, α-amylase, and α-glucosidase were found to be 77.299 ± 3.381 µg/mL, 165.56 2.56 µg/mL, and 136.58 ± 5.82 µg/mL, respectively. The ethanolic extract was effective against Methicillin resistant Staphylococcus aureus (26 mm zone of inhibition at 100 µL concentration). Molecular docking investigations revealed the phytoconstituent's inhibitory mechanisms against diabetic, free radicals, and bacterial activity. Docking score for phytocompounds against targeted protein varies from -7.2 to -5.1 kcal/mol. The bioactive compounds present in the ethanolic extract were identified by Gas chromatography/Mass spectrometry analysis, followed by molecular docking and molecular dynamic simulation studies to further explore the phytoconstituent's inhibitory mechanism of α-glucosidase, ∝-amylase, radical scavenging, and bacterial activity. The electronic structure and possible pharmacological actions of the phytocompound were revealed through the use of Density Functional Theory (DFT) analysis. Computational and in vitro studies revealed that these identified compounds have anti-diabetic, anti-oxidant, and anti-bacterial activities against antibiotic-resistant strain of Staphylococcus aureus.

Synthesis, crystallization, XRD, Hirshfeld surface, vibrational spectra, and quantum chemical studies and Computational investigation of Caffeinium bisulfate: a new noncentrosymmetric form.

Crystals of caffienium bisulfate were grown by solution growth technique. The vibrational spectra were scaled by adopting FT-IR and FT-Raman spectroscopy with the wide range, between 4000-400 cm-1. X-ray diffraction study exhibited that the functional group such as N-H….O hydrogen bonds played an effective role in generating hydrogen-bonded crystal packing, pre-dominant. The examined molecules showed an interconnection of anions, by the O-H…O hydrogen bonds, establishing a chain C (4) motif, extending along the b-axis of the unit cell. Further, anions have shown interaction with cations, through N-H…O hydrogen bond, resulting from a ring R12 (4) motif. The formed ring and chain motifs manifested an alternate hydrophilic stratum at z = » and ¾. Geometrical optimization of tester molecule was done with Density Functional Theory (DFT) employing B3LYP function along with Hartree-Fock (HF) using 6-311++G(d,p) level basis set. Optimum molecular geometry and calculated database on the vibrational spectra were critically analyzed by comparing with experimental findings, resulting in a good correlating exhibited among them. Natural Bond Orbital (NBO) study revealed that hyper conjugation affinities and intermolecular charge transfer (ICT). An advanced technique such as HOMO-LUMO plot was performed to understand the chemical hardness, electro negativity and chemical efficacy of the tested molecules. The results showed that the occurrence of lower band gap value in the frontier orbital was responsible for the possible biological activities of the study materials. Bioinformatics analysis is applied for analyzing the biological activity of CAFSUL against Alzheimer's disease through computational methods.Communicated by Ramaswamy H. Sarma.

Inhibition of Quorum Sensing and Biofilm Formation in Chromobacterium violaceum by Fruit Extracts of Passiflora edulis.

Chromobacterium violaceum (C. violaceum) is a Gram-negative, rod-shaped facultatively anaerobic bacterium implicated with recalcitrant human infections. Here, we evaluated the anti-QS and antibiofilm activities of ethyl acetate extracts of Passiflora edulis (P. edulis) on the likely inactivation of acyl-homoserine lactone (AHL)-regulated molecules in C. violaceum both by in vitro and in silico analyses. Our investigations showed that the sub-MIC levels were 2, 1, and 0.5 mg/mL, and the concentrations showed a marked reduction in violacein pigment production by 75.8, 64.6, and 35.2%. AHL quantification showed 72.5, 52.2, and 35.9% inhibitions, inhibitions of EPS production (72.8, 36.5, and 25.9%), and reductions in biofilm formation (90.7, 69.4, and 51.8%) as compared to a control. Light microscopy and CLSM analysis revealed dramatic reduction in the treated biofilm group as compared to the control. GC-MS analysis showed 20 major peaks whose chemical structures were docked as the CviR ligand. The highest docking score was observed for hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester bonds in the active site of CviR with a binding energy of -8.825 kcal/mol. Together, we found that hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester remarkably interacted with CviR to inhibit the QS system. Hence, we concluded that hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester of P. edulis could likely be evaluated for treating C. violaceum infections.

Identification of novel inhibitor targeting Fyn kinase using molecular docking analysis.

Identification of tyrosine Fyn kinase inhibitor is recognized as an effective and feasible therapeutic measure in reducing consequences of memory loss disorder Alzheimer's. The present investigation has been attempted with an objective to find out a novel potent inhibitor with similar homological structure to Fyn kinase using structure based in silico screening measure. Such derived structure was compared with natural data base pool and were systematically analyzed. Ligand based interaction was also tested and evaluated. We applied a molecular dynamic simulation technique to validate the stability of the identified complexes and to understand the ligand binding mechanism. Results provide information on the characteristics of novel and potent inhibitor for tyrosinase Fyn kinase protein so as to develop an innovative strategy to treat AD.

Insights from the Molecular modeling, docking analysis of illicit drugs and Bomb Compounds with Honey Bee Odorant Binding Proteins (OBPs).

Analysis of honeybee PBPs is of interest in the development of Biosensor applications. We described the predicted binding of 19 such compounds with 43-honey bee OBPs using molecular modeling, docking and phylogenetic analysis. Therefore, training the honeybees using preferred compounds formulate the bees to identify the illicit drugs and bomb compounds. Consequently, high docking score produced complex such OBP16-N-Phenyl-2-Napthalamine (-12.25k/mol), 3BJH-Crack Cocaine (-11.75k/mol), OBP10-Methadone (- 11.71k/mol), 1TUJ-Dronobinal Cannabis (-11.66k/mol), OBP13-Plasticizer (-11.27k/mol) and OBP24-Ecstasy (-10.89 k/mol) can be used to identify the compounds using biosensor application. The chemical reaction of the compounds for olfactory sensory was analyzed using DFT (Density Functional Theory) studies. Some of these compounds show high binding OBPs across distant phylogeny.