Pasha, Farhan Ahmad’s team published research in Chemical Biology & Drug Design in 71 | CAS: 20029-52-1

Chemical Biology & Drug Design published new progress about 20029-52-1. 20029-52-1 belongs to quinuclidine, auxiliary class Carboxylic acid,Benzene, name is 4-Cyclohexylbenzoic acid, and the molecular formula is C13H16O2, Recommanded Product: 4-Cyclohexylbenzoic acid.

Pasha, Farhan Ahmad published the artcileDFT-based de novo QSAR of phenoloxidase inhibitors, Recommanded Product: 4-Cyclohexylbenzoic acid, the publication is Chemical Biology & Drug Design (2008), 71(5), 483-493, database is CAplus and MEDLINE.

The phenoloxidase or tyrosinase is a key enzyme in insects, which is responsible for hydroxylation of tyrosine into o-quinones via o-diphenols. A series of benzaldehyde thiosemicarbazone, benzaldehyde and benzoic acid families were taken with their pragmatic pIC50 values against phenoloxidase from pieris rapae (Lepidoptera) larvae. D. functional theory-based quant. structure-activity relation (QSAR) analyses were performed to speculate the key interaction. The most fitted four different QSAR models were identified and discussed. The softness, electrophilicity index, molar refractivity and log P were identified as best descriptors; however, the at. values of softness and philicity obtained from Fukui function are more significant than global values. The study reveals that electrostatic and steric fields jointly contribute to activity. To gain further insight, the three-dimensional quant. structure-activity relation (3D-QSAR) analyses were performed using two mol. field techniques: comparative mol. field anal. (CoMFA) and comparative mol. similarity indexes anal. (CoMSIA). The successful 3D-QSAR models were obtained from CoMFA (q2 = 0.94, r2 = 0.99, r2pred = 0.92) and CoMSIA (q2 = 0.94, r2 = 0.98, r2pred = 0/95). The CoMFA and CoMSIA results indicate that, a bulky and neg. group around sulfur atom but a small and pos. group around nitrogen atom might have good effects on activity. The ortho and meta positions of ring are favorable for small group. These QSAR models might be helpful to design the novel and potent inhibitors.

Chemical Biology & Drug Design published new progress about 20029-52-1. 20029-52-1 belongs to quinuclidine, auxiliary class Carboxylic acid,Benzene, name is 4-Cyclohexylbenzoic acid, and the molecular formula is C13H16O2, Recommanded Product: 4-Cyclohexylbenzoic acid.

Referemce:
https://en.wikipedia.org/wiki/Quinuclidine,
Quinuclidine | C7H13N | ChemSpider