title: Synthesis, antimicrobial evaluation, QSAR and in Silico ADMET studies of decanoic acid derivatives.
abstract: Various derivatives of decanoic acid (CD) have been synthesized and evaluated against Gram positive B. subtilis, S. aureus and Gram negative E. coli bacteria as well a sagainst fungi C. albicans and A. niger. Quantitative structure activity relationship (QSAR) models for antimicrobial activities were developed using multiple linear regression and cross validated by leave one out (LOO) approach. QSAR studies indicated that activity against Gram positive bacteria was governed by lipophilicity of the compounds while topologicalsteric nature of the molecule was deciding factor for antifungal activity. Further, in silico ADMET studies showed that compounds CD12, 19, 20 and 23 could be explored further for other activities.
authors.affiliation: Drug Discovery and Research Laboratory, Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar-125 001, India. ashwinijangra@gmail.com
authors.forename: Ashwani
authors.initials: A
authors.lastname: Kumar
authors.forename: Surender
authors.initials: S
authors.lastname: Singh
authors.forename: Sandeep
authors.initials: S
authors.lastname: Jain
authors.forename: Parvin
authors.initials: P
authors.lastname: Kumar
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis* / Q000378:metabolism / Q000494:pharmacology*; D001234:Aspergillus niger / Q000187:drug effects / Q000254:growth & development; D001412:Bacillus subtilis / Q000187:drug effects / Q000254:growth & development; D001682:Biological Availability; D018938:Caco-2 Cells; D002176:Candida albicans / Q000187:drug effects / Q000254:growth & development; D003652:Decanoic Acids / Q000138:chemical synthesis* / Q000378:metabolism / Q000494:pharmacology*; D004926:Escherichia coli / Q000187:drug effects / Q000254:growth & development; D006801:Humans; D007408:Intestinal Absorption; D016014:Linear Models; D008826:Microbial Sensitivity Tests; D008954:Models, Biological; D015394:Molecular Structure; D010539:Permeability; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013211:Staphylococcus aureus / Q000187:drug effects / Q000254:growth & development
chemical_list: D000890:Anti-Infective Agents; D003652:Decanoic Acids; C031071:decanoic acid