Assembly of Benzothiazine and Triazole in a Single Molecular Entity: Synthesis of -Oxicam Derived Novel Molecules as Potential Antibacterial/ Anti-cancer Agents.

Background: Benzothiazine derivatives, because of their various biological activities have attracted particular attention in Med Chem and drug discovery efforts. The synthetic modifications of 1,2-benzothiazine 1,1-dioxides have been undertaken in order to explore and identify novel compounds or new analogues possessing promising biological activities. In our effort we have designed -oxicam derived bezothiazine-1,2,3-triazole derivatives as potential antibacterial agents.

Elucidation of endocrine-disrupting polychlorinated biphenyls binding potency with steroidogenic genes: Integration of in silico methods and ensemble docking approaches.

A myriad of polychlorinated biphenyls (PCBs) may have potential to reproductive axis and endocrine disruptions. PCBs mostly breach the cholesterol biotransformation in mitochondria through interfering with steroidogenic genes and lead to adverse consequences in steroidogenesis; however, studies are scanty. In this examination, the combinations of quantitative structure-activity relationship (QSAR) modeling and ensemble docking approaches was performed to envisage structural properties of PCBs that influence the developmental toxicity, estrogen receptor-mediated impacts, and to provide a better comprehension of binding levels between PCBs, steroidogenic acute regulatory protein (StAR) and cholesterol side-chain cleavage enzyme (CYP11A1).

Molecular activities and ligand-binding specificities of StAR-related lipid transfer domains: exploring integrated in silico methods and ensemble-docking approaches.

In this study, cholesterol biotransformation gene-set of human steroidogenic acute regulatory protein-related lipid transfer (START) domains were evaluated from high-throughput gene screening approaches. It was shown that STARD1, STARD3 and STARD4 proteins are better effective transporters of cholesterol than STARD5 and STARD6 domains. Docking studies show a strong agreement with gene ontology enrichment data.

Isolation, characterization and docking studies of synergistic estrogen receptor a anticancer polyphenols from (Wt.) Walp.

Aim: This study aims to isolate, characterize, and evaluate of anticancer polyphenols from different parts of .

Materials And Methods: The polyphenols were isolated by standard protocol and characterized using Fourier-transform infrared (FT-IR), High performance liquid chromatography - Photodiode array detector coupled with Electrospray ionization - mass spectrometry (MS/MS). The compounds were elucidated based on retention time and molecular ions () either by [M+H]/[M-H] with the comparison of standard phenols as well as ReSpect software tool.