Current Chinese Chemistry - Current Issue

Background: Herbal plant-based products and their derived phytochemicals have been used in the complementary and alternative systems of medicine for the treatment of human disorders. Vegetables, fruits, seeds, nuts, coffee, tea, and wine contain significant amounts of coumarin class phytochemicals. Coumarin is found to be present in cassia leaf oil, cinnamon bark oil, lavender oil, and microorganism-derived drugs.

Methods: Scientific databases, such as Google Scholar, Science Direct, Scopus, and PubMed, have been searched to collect the scientific information regarding meranzin and meranzin hydrate in the present work in order to know their medicinal importance and pharmacological activities in the medicine. Pharmacological activity data of meranzin and meranzin hydrates has been thoroughly studied from scientific databases and analyzed in the present work to evaluate their biological potential against human disorders. Analytical data on meranzin and meranzin hydrates have been also collected and analyzed in the present work to know the importance of analytical techniques for the standardization of plant material.

Results: Scientific data analysis revealed the biological potential of meranzin and meranzin hydrates against human health complications. Meranzin was found to be present in the Fructus aurantii, Triphasia trifolia, Cnidium monnieri, and Murraya exotica. Scientific data analysis revealed the biological potential of meranzin and meranzin hydrates in the medicine due to their anti-depressant, anti-fibrotic, anti-proliferative, anti-atherosclerosis, and anti-bacterial activities. Further scientific data analysis revealed the biological effectiveness of meranzin and meranzin hydrates on neuroinflammation, intestinal motility, and various forms of enzymes. Furthermore, pharmacokinetic parameters for meranzin and meranzin hydrates were also investigated in the present work. Chromatography techniques used for the analysis were also summarized and discussed to examine the importance of isolation, separation, and quantification of meranzin and meranzin hydrates.

Conclusion: Present study will facilitate scientists in the development of effective medicine from meranzin and meranzin hydrates against the various human health complications.

Background: ATAD2 is closely related to the occurrence and proliferation of many tumors. Thus, exploring ATAD2 inhibitors is greatly significant for the prevention and treatment of tumors. In this study, the quantitative structure–activity relationship (QSAR) analyses of 57 naphthyridone derivatives were conducted using hologram quantitative structure–activity relationship (HQSAR) and topomer comparative molecular field analysis (topomer CoMFA).

Methods: The 57 naphthyridone derivatives were divided into the training (44 derivatives) and testing (13 derivatives) sets. HQSAR and topomer CoMFA models were obtained by applying the SYBYL-X software and validated using various validation parameters. Contribution maps from the best HQSAR model and the contour maps from the best topomer CoMFA model were analyzed.

Results: The most effective HQSAR model exhibited significant cross-validated (q² = 0.872) and non cross-validated (r² = 0.972) correlation coefficients, and the most effective topomer CoMFA model had q² = 0.861 and r² = 0.962. Several external validation parameters, such as ∆r²m, and, were used to calculate the correlation coefficients of the test set samples and validate both models. The result exhibited a powerful predictive capability. Graphical results from HQSAR and topomer CoMFA were validated by the binding mode in the crystal structure.

Conclusion: The models may be beneficial to enhance the understanding of the structure–activity relationships for this class of compounds and also provide useful clues for the design of potential ATAD2 bromodomain inhibitors.

Background: Bacteria cause various infections and are a threat to the health system. This threat is increased due to the resistance of bacteria towards antibacterial drugs. Plants are an important source of drugs including antibacterial agents. Pyracantha crenulata is one important plant known for its different medicinal uses. It contains different phytoconstituents responsible for its medicinal properties.

In cholera, ToxT (PDB ID: 3GBG) regulates the expression of virulence factors in Vibrio cholerae. FtsZ (PDB ID: 6RVN) is a protein involved in cell division and septal wall synthesis in bacteria. MurA (PDB ID: 3SWQ) is critical for the biosynthesis of the bacterial cell wall. Flavin mononucleotide (FMN) (PDB ID: 3F2Q) is involved in the biosynthesis and transport of several protein cofactors. In most of the studies on phytoconstituents, the mechanism of action is not described. Therefore, in this study, the above target proteins were selected and specific target inhibitors were used as standard drugs. In light of the above-mentioned facts, we have proposed a mechanism of antibacterial action of phytoconstituents of Pyracantha crenulata based on molecular docking studies.

Objective: To propose a mechanism of antibacterial action of phytoconstituents of Pyracantha crenulata based on molecular docking studies.

Methods: Molecular docking studies of phytoconstituents of Pyracantha crenulata were performed using the Maestro 12.8 module of Schrodinger software.

Results: Molecular docking results indicated that many constituents including rutin and phloridzin had better dock scores than standard drugs against different antibacterial targets.

Conclusion: From the molecular docking, different constituents may act as good inhibitors of different proteins like phloridzin may act as potent inhibitors of 3GBG, 6RVN, and 3SWQ, which can be used further for the development of new antibacterial agents.

Background: Benzimidazoles are important heterocyclic compounds having significant attention in the pharmacological industry due to their various biological and dying properties.

Objective: 3-(1H-benzo[d]imidazol-2-yl)-2-chloroquinoline, a heterocyclic dye (1), was prepared using o-phenylenediamine and 2-chloroquinoline-3-carbaldehyde in the presence of ceric ammonium nitrate catalyst and hydrogen peroxide under reflux condition, which was subjected to mordant and disperse dyeing study and antimicrobial activity to develop antimicrobial textile garment products.

Methods: Elemental analysis, NMR, FT-IR, Mass and UV-visible spectroscopic techniques were used to characterize dye (1). Polyester, wool and silk textile fabrics were selected for the evaluation of dyeing assessment of dispersed heterocyclic dye. The in vitro antimicrobial screening was done against Mycobacterium tuberculosis H37Rv, Streptococcus pyogenes, Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, Candida albicans, Aspergillus niger and Aspergillus clavatus strains using standard drugs as reference.

Results: The deep brown to green shades were observed for dye (1), particularly on polyester samples and showed excellent wash fastness and light fastness properties. Dye (1) was active against Staphylococcus aureus showing 100 μgmL^-1 MIC with 16.5 mm ZOI better than the reference drug ampicillin. It was more active against Candida albicans with 12.5, μgmL^-1 MIC with 33 mm ZOI in compared to nystatin reference drug during antifungal screening. In primary screening, the MIC value for antimycobacterial activity was <12.5 μgmL^-1.

Conclusion: The characteristics values of spectroscopic data support the chemical structure of dye (1). It may become the potent applicant for the production of antimicrobial textile garment products like socks, stockings, caps, etc. due to its fastness, lightning and antimicrobial activity results.