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4-((4-((Benzo[d]oxazol-2-ylthio)methyl)-1H-1,2,3-triazol-1-yl)methyl)-2H-chromen-2-ones 7k–z were synthesized by conventional as well as microwave irradiation method in order to obtain antimicrobia...

In this paper, the synthesis of novel pyrazoles and their in vitro anti-inflammatory and in-vitro antifungal assay have been reported. These compounds were docked into the inducible nitric oxide sy...

Enoyl Acyl Carrier Protein (ACP) Reductase, a key enzyme, which catalyzes the last reductive step of fatty acid biosynthesis and it, is one of the key enzymes for the development of antitubercular agents. In this pursuit, molecular docking and 3D-QSAR studies (CoMFA and CoMSIA) have been performed on a series of pyrimidine derivatives (29 compounds) to understand the binding sites, interactions to improve over the existing leads in terms of improved biological and physico-chemical properties. Molecular docking was performed on a protein InhA (T2A mutant) (PDB ID: 5OIR) using the Surflex-Dock suite available in SYBYL-X 2.1.1 (Tripose Inc., USA). In addition, 3D-QSAR studies have been performed to validate the models using the data set, which was segregated into training and test set by using the Diversity and Dissimilarity method. Structural features required for the prediction of better inhibitory potency was generated in the form of contour maps from the CoMFA and CoMSIA models (Steric, Electrostatic, Hydrophobicity, H-bond donor and acceptor maps) and predicted values for r2 = 0.966, q2 = 0.22 for the CoMFA model and r2 = 0.925, q2 = 0.576 for the CoMSIA model. From this study, it is observed that interaction with amino acid residues TYR158, MET199, MET161, GLY96, and PHE97 are important for the activity that helped to predict SARs by providing important structural features. Both the models were good in understanding the specific activity of some of the compounds that will facilitate to develop new types of Enoyl ACP reductase inhibitors.

A series of novel acridine-thiazole bridged coumarin derivatives 3a–3i were designed, synthesized and subjected for their in-vitro antiproliferative activity on human breast cancer (MDA-MB-231), lu...

Shrinivas D Joshi,1 Uttam A More,1,2 Shailesh Sorathiya,1 Deepshikha Koli,1 Tejraj M Aminabhavi1 1Novel Drug Design and Discovery Laboratory, Department of Pharmaceutical Chemistry, Soniya Education Trust’s College of Pharmacy, Dharwad, India; 2Centre for Research and Development, Prist University, Thanjavur, Tamil Nadu, India Abstract: A novel series of pyrrolyl thiadiazoles was synthesized and tested for antimycobacterial activity against the Mycobacterium tuberculosis H37Rv strain, using the microplate Alamar blue assay method. Molecular docking and in vitro minimum inhibitory concentration assays revealed that these molecules can be primarily screened for ENR inhibition, using the score values and H-bond interactions with amino acid residues Tyr158, Met98, and cofactor NAD+, which are the key interactions. For most of the molecules, hydrophobic interaction is the key factor affecting their antitubercular activity. The activity of -OCH3, -NO2, -F, pyridine, and sulfonamide substituted derivatives was better than that of -CH3, -NH2, -Cl, and -Br substituted derivatives, as per experimental and docking studies. Molecular modeling studies are in agreement with their biological evaluations. Keywords: pyrroles, antitubercular activity, Surflex-Docking, enoyl-ACP reductase