Ashek, Ali San Juan, Amor A. Cho, Seung J. 2024-01-21T01:33:07Z 2024-01-21T01:33:07Z 2022-01-10 2007-02 1475-6366 https://pubs.kist.re.kr/handle/201004/134671 The enzyme FabH catalyzes the initial step of fatty acid biosynthesis via a type II fatty acid synthase. The pivotal role of this essential enzyme combined with its unique structural features and ubiquitous occurrence in bacteria has made it an attractive new target for the development of antibacterial and antiparasitic compounds. Predictive hologram quantitative structure activity relationship ( HQSAR) model was developed for a series of benzoylamino benzoic acid derivatives acting as FabH inhibitor. The best HQSAR model was generated using atoms and bond types as fragment distinction and 4-7 as fragment size showing cross-validated q(2) value of 0.678 and conventional r(2) value of 0.920. The predictive ability of the model was validated by an external test set of 6 compounds giving satisfactory predictive r(2) value of 0.82. The contribution maps obtained from this model were used to explain the individual atomic contributions to the overall activity. It was confirmed from the contribution map that both ring A and ring C play a vital role for activity. Moreover hydroxyl substitution in the ortho position of ring A is favorable for better inhibitory activity. Therefore the information derived from the contribution map can be used to design potent FabH inhibitors. English TAYLOR & FRANCIS LTD FATTY-ACID SYNTHASE SIMILARITY CLONING QSAR HQSAR study of beta-ketoacyl-acyl carrier protein synthase III (FabH) inhibitors Article 10.1080/14756360600920149 1 JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, v.22, no.1, pp.7 - 14 JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY 22 1 7 14 scie scopus 000245098100002 2-s2.0-33847713628 Biochemistry & Molecular Biology Chemistry, Medicinal Biochemistry & Molecular Biology Pharmacology & Pharmacy Article FATTY-ACID SYNTHASE SIMILARITY CLONING QSAR HQSAR FabH benzoylaminobenzoic acid