Aug-MIA-QSAR modeling of antimicrobial activities and design of multi-target anilide derivatives

Journal of Microbiological Methods

Volumn 94, Issue 3, 2013, Pages 217-220

  Nunes, Cleiton A ^a   Freitas, Matheus P ^a  

^a FEDERAL UNIVERSITY OF LAVRAS   (Brazil)

Author keywords

Anilide derivatives; Antibacterial activity; Antifungal activity; Aug MIA QSAR; Chemometrics

Indexed keywords

ANILIDE;

ANTIBACTERIAL ACTIVITY; ANTIFUNGAL ACTIVITY; ARTICLE; ASPERGILLUS NIGER; BACILLUS SUBTILIS; BIOLOGICAL ACTIVITY; CONTROLLED STUDY; DRUG DESIGN; DRUG DETERMINATION; DRUG POTENTIATION; DRUG STRUCTURE; DRUG TARGETING; ESCHERICHIA COLI; IMAGE ANALYSIS; MOLECULAR MODEL; MOLECULAR SIZE; MULTIVARIATE IMAGE ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STAPHYLOCOCCUS AUREUS;

ANILIDE DERIVATIVES; ANTIBACTERIAL ACTIVITY; ANTIFUNGAL ACTIVITY; AUG-MIA-QSAR; CHEMOMETRICS;

ANILIDES; ANTI-BACTERIAL AGENTS; ANTIFUNGAL AGENTS; ASPERGILLUS NIGER; BACTERIA; IMAGE PROCESSING, COMPUTER-ASSISTED; MODELS, MOLECULAR; MULTIVARIATE ANALYSIS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84880590713     PISSN: 01677012     EISSN: 18728359     Source Type: Journal    
DOI: 10.1016/j.mimet.2013.06.025     Document Type: Article

References (19)

1. Cormanich R., Goodarzi M., Freitas M. Improvement of multivariate image analysis applied to quantitative structure-activity relationship (QSAR) analysis by using wavelet-principal component analysis ranking variable selection and least-squares support vector machine regression: QSAR study of checkpoint kinase WEE1 inhibitors. Chem. Biol. Drug Des. 2009, 73:244-252.
2. Cormanich R., Freitas M., Rittner R. 2D chemical drawings correlate to bioactivities: MIA-QSAR modelling of antimalarial activities of 2,5-diaminobenzophenone derivatives. J. Braz. Chem. Soc. 2011, 22:637-642.
3. Cramer R., Patterson D., Bunce J. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110:5959-5967.
4. Deeb O., Cunha E., Cormanich R., Ramalho T., Freitas M. Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitors. Chemometr. Intell. Lab. Syst. 2012, 116:123-127.
5. Fiddler D.F. Legal issues associated with antimicrobial drug resistance. Emerge. Infect. Dis. 1998, 4:169-177.
6. Freitas M. MIA-QSAR modelling of anti-HIV-1 activities of some 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners. Org. Biomol. Chem. 2006, 4:1154-1159.
7. Freitas M. Multivariate QSAR: from classical descriptors to new perspectives. Curr. Comput. Aided Drug. Des. 2007, 3:235-239.
8. Freitas M., Brown S., Martins J. MIA-QSAR: a simple 2D image-based approach for quantitative structure-activity relationship analysis. J. Mol. Struct. 2005, 738:149-154.
9. 2!. J. Mol. Graph. Model. 2002, 20:269-276.
10. Goodarzi M., Cunha E., Freitas M., Ramalho T. QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides. J. Med. Chem. 2010, 45:4879-4889.
11. Hong C.Y.Z. Discovery of gemifloxacin (Factive, LB20304a): a quinolone of new a generation. Il Farmaco. 2001, 56:41-44.
12. Klebe G., Abraham U., Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J. Med. Chem. 1994, 37:4130-4146.
13. Mitra I., Saha A., Roy K. Exploring quantitative structure-activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants. Mol. Simul. 2010, 36:1067-1079.
14. Narasimhan B., Narang R., Judge V., Ohlan R., Ohlan S. Synthesis, antimicrobial and QSAR studies of substituted anilides. ARKIVOC 2007, 15:112-126.
15. Nunes C.A., Freitas M.P. Introducing new dimensions in MIA-QSAR: a case for chemokine receptor inhibitors. Eur. J. Med. Chem. 2013, 62:297-300.
16. Nunes C.A., Freitas M.P. aug-MIA-QSPR on the modeling of sweetness values of disaccharide derivatives. LWT - Food Sci. Technol. 2013, 51:405-408.
17. Nunes C.A., Freitas M.P., Pinheiro A.C.M., Bastos S.C. Chemoface: a novel free user-friendly interface for chemometrics. J. Braz. Chem. Soc. 2012, 23:2003-2010.
18. Roy P., Paul S., Mitra I., Roy K. On two novel parameters for validation of predictive QSAR models. Molecules 2009, 14:1660-1701.
19. Silla J., Nunes C., Cormanich R., Guerreiro M., Ramalho T., Freitas M. MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2. Chemometr. Intell. Lab. Syst. 2011, 108:146-149.