No abstract

Though it was once known that upregulated Cannabinoid Receptor (CB1) and downregulated Fatty Acid Amide Hydrolase (FAAH1) are associated with tumour aggressiveness and metastasis, it is now clear that upregulated CB1 levels more than a certain point cause accumulation of ceramide and directs cells to apoptosis. Hence, CB1 analogues/FAAH1 blockers are explored widely as anticancer drugs. There are reports on CB1-agonists and FAAH1-blockers separately, however, dual activities along with ovarian cancer-specific links are not established for any natural compound. With this setting, we describe for the first time the isolation of 3-hydroxypropane-1,2-diyl dipalmitoleate (564.48 Da) from a marine snail, Conus inscriptus, which binds to both CB1 and FAAH1 (glide energies: −70.61 and −30.52 kcal/mol, respectively). MD simulations indicate stable compound–target interaction for a minimum of 50 nanoseconds with relative invariabilities in Rg. The compound inhibited ovarian cancer cell line, PA1 at 1.7 μM. Structural and chemical interpretation of the compound (C2) was done using FT-IR, GC-MS, ESI-MS, 1H and 13C-NMR (1 and 2D). Furthermore, a probable route for gram-scale synthesis of C2 is hinted herein. With the available preliminary data, molecular mechanisms involving dual roles for this potent molecule must be elucidated to understand the possibilities of usage as an anticancer drug.

No abstract

Naphthalene is an aromatic hydrocarbon used as room freshner. Therefore, it is of interest to document the computer aided pharmacokinetic profiling and toxicity analysis data of naphthalene.

Background: A vital need to ascertain novel anti-tubercular agent which is the volatile global spreading of multidrug resistant Mycobacterium tuberculosis. Enoyl-acyl carrier protein reductase is one among such target. It is one of the key enzymes involved in the type II fatty acid biosynthesis pathway of M. tuberculosis. Objective: In this study, in silico evaluations were employed in screening of active constituent of Couroupita guianensis against Enoyl-acyl carrier protein reductase of Mycobacterium tuberculi. Materials and Methods: Totally 16 compounds namely Isatin, Indigo, Coup 2, Indirubin, Calotronaphthalene, Coup, Alpha Amyrin, Nerol, Betasitosterol, Campesterol, Eugenol, Tryptanthrin, Benzyl Alcohol, Betaamyrin and Farnesol were subjected to in silico screening. Glide software of Schrodinger was used to carry out the current work. Results: The compounds exhibit good docking score and few with hydrogen bond interaction. Isoniazid was used as the standard and validation was performed. The results have shown that derivatives were proved to be highly potent inhibitors against Mycobacterium tuberculosis enoyl acyl carrier protein reductase. Conclusion: Most of the compounds exhibit hydrophobic interaction. Then isatin and eugenol can be tested against Mycobacterium tuberculi.