title: Juglone derivatives as antitubercular agents: a rationale for the activity profile.
abstract: The antitubercular activity and cytotoxicity of juglone derivatives were analyzed with the topological and molecular surface features from a web-based server, MODEL (MOlecular DEscriptor Lab). Analysis of the structural features in conjunction with the biological endpoints in Combinatorial Protocol in Multiple Linear Regression led to the identification of seven descriptors for modeling the activity and six descriptors for that of the toxicity of the compounds. Analysis of these descriptors in PLS highlighted their relative significance in modulating the biological response. They suggested that structures with compact molecular arrangement, partial positive surface areas and increased autocorrelation with small lag values may lead to better antitubercular activity.
authors.affiliation: Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow, India.
authors.forename: Smriti
authors.initials: S
authors.lastname: Sharma
authors.forename: Brij K
authors.initials: BK
authors.lastname: Sharma
authors.forename: Yenamandra S
authors.initials: YS
authors.lastname: Prabhakar
mesh_terms: D000818:Animals; D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology* / Q000633:toxicity; D002522:Chlorocebus aethiops; D016018:Least-Squares Analysis; D016014:Linear Models; D009285:Naphthoquinones / Q000737:chemistry* / Q000494:pharmacology* / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D014709:Vero Cells
chemical_list: D000995:Antitubercular Agents; D009285:Naphthoquinones; C005134:juglone