A chemoinformatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs.
The comprehensive information of small molecules and their biological activities in the PubChem database allows chemoinformatic researchers to access and make use of large-scale biological activity data to improve the precision of drug profiling. A Quantitative Structure-Activity Relationship approach, for classification, was used for the prediction of active/inactive compounds relatively to overall biological activity, antitumor and antibiotic activities using a data set of 1804 compounds from PubChem. Using the best classification models for antibiotic and antitumor activities a data set of marine and microbial natural products from the AntiMarin database were screened-57 and 16 new lead compounds for antibiotic and antitumor drug design were proposed, respectively. All compounds proposed by our approach are classified as non-antibiotic and non-antitumor compounds in the AntiMarin database. Recently several of the lead-like compounds proposed by us were reported as being active in the literature.
CQFB (Centro de Química Fina e Biotecnologia)/REQUIMTE, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa Campus Caparica, Caparica 2829-516, Portugal. florbela.pereira@fct.unl.pt.
Florbela
F
Pereira
CQFB (Centro de Química Fina e Biotecnologia)/REQUIMTE, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa Campus Caparica, Caparica 2829-516, Portugal. dalatino@fc.ul.pt.
Diogo A R S
DA
Latino
CQFB (Centro de Química Fina e Biotecnologia)/REQUIMTE, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa Campus Caparica, Caparica 2829-516, Portugal. s.gaudencio@fct.unl.pt.
Susana P
SP
Gaudêncio
D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D000970:Antineoplastic Agents / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D059001:Aquatic Organisms / Q000737:chemistry; D001688:Biological Products / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D062126:Databases, Chemical; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods; D006801:Humans; D048088:Informatics / Q000379:methods; D021281:Quantitative Structure-Activity Relationship
D000900:Anti-Bacterial Agents; D000970:Antineoplastic Agents; D001688:Biological Products