The structure of 2,3-Bis-(1-furan-2-yl-ethylidene)-succinic acid (Furan succinic acid (FSA)) has been established by X-ray crystallography to understand the structureactivity relationship, which is of paramount importance in the pharmaceutical studies of the compound. Compound showed carbonyl–π and C—H...O interactions along with O-H...O interactions in the assembly of the supramolecular archit...

A data mining study has been done using HIV-1 protease crystal structures complexed with FDA approved HIV-1 protease inhibitor drugs. Chemical descriptors have been computed for the binding pockets of each crystal structure, yielding approximately 600 constitutional, topological, geometric, elecrotostatic, and quantum mechanical descriptors for each structure. Several supervised (hybrid binary ...

A series of novel N-acylated benzimidazolone derivatives, were synthesized from 4-aminobenzoic acid, and their antifungal activities against Botrytis cinerea were evaluated by spore germination assay. Preliminary results indicated that most of the benzimidazolone derivatives had inhibitory effect on spore germination, among which 6-carboxylate substituted derivatives were more effective than it...

High rates of antibiotic use have resulted in the pervasiveness of multi-drug resistant organisms. With rising drug-resistance the development of antibiotics with new targets against these pathogens is imperative. The T-box regulatory mechanism is a process specific to Grampositive bacteria and controls many essential genes including aaRS genes, which are code for the aminoacyl-tRNA synthetases...

Proteins are studied by measuring different properties, typically the chemical structure and biochemical activity. Given that these measurements are done on the same protein molecule, they must be related. Despite the fact that this relationship exists, the mathematical nature of this relationship has remained elusive to our understanding, and is not commonly considered in the so called “struct...

group exhibits an extended antimicrobial spectrum including anti-pseudomonal activity and high stability to renal dehydropeptidase-I (DHP-I)1}. From the structureactivity relationship studies, we found that the basicity of the C-2 side chain is important for exhibiting antimicrobial activity especially against Pseudomonas aeruginosa by supporting good permeability through the outer membrane(OM)...

Both epinephrine and norepinephrine enhance the process of fat mobilization. This property of promoting lipolysis has been observed both in vitro by demonstrating the release of free fatty acids (FFA) and glycerol from adipose tissue within the medium, and in vivo by the increase in the levels of plasma FFA in the fasted, resting individual (1-3). It was the intent of this study to determine wh...

Peroxisome proliferator-activated receptor gamma (PPAR) has been the focus of intense research, as ligands for this receptor have emerged as potent insulin sensitizers used in the treatment of type 2 diabetes mellitus (T2DM). A series of benzoyl 2-methyl indoles was subjected to quantitative structureactivity relationship (QSAR) analysis. The studies showed that the electronic properties, ener...

Compaction matters: SN2 substitution represents an important class of reaction for both chemical and biological systems. The ability to assess enzymatic transition state structure within this class of reaction remains a major experimental challenge. Here, we comment on and compare the relative impact of compaction along the axis of reaction to the impact of an orthogonal CH···O hydrogen bonding...