3D quantitatve structure activity relationship of tetrahydroimidazo [1,2-a] pyrimidine as antimicrobial agents

A series 24 tetrahydroimidazo[1,2-a] pyrimidine derivatives were subjected to 3D quantitative structure activity relationship for antimicrobial activity. Partial least square methodology was utilized for the development of QSAR models. Six different QSAR models have been generated for antimicrobial efficiency of tetrahydroimidazo[1,2-a] pyrimidine derivatives against three human pathogens. QSAR models revealed positive influence of steric and electronic parameters on antimicrobial potential - of tetrahydroimidazo[1,2-a] pyrimidine derivatives.

PDF

___

1. Hadjipavlou LD. Review, reevaluation, and new results in quantitative structure-activity studies of anticonvulsants. Med Res Rev 1998; 18:91-119.

2. Sharma MC, Kohli DV. Insight into the structural requirement of substituted quinazolinone biphenyl acylsulfonamides derivatives as Angiotensin II AT1 receptor antagonist: 2D and 3D QSAR approach. J Saudi Chem Soc 2014:18:35-45.

3. Choudhari PB, Bhatia M S, Jadhav SD. Pharmacophore Modelling, Quantitative structure activity relationship (QSAR) and docking studies of pyrimidine analogs as potential calcium channel blockers. J Korean Chem Soc 2013; 57: 99-103.

4. Desai SA, Kumbhar SS, Katti VS, Choudhari PB, Bhatia MS. 3D QSAR and pharmacophore modelling on chalcones as antileishmanial agents potential trypanothione reductase inhibitors. J Applied Pharm Sci 2013;3: 99-102.

5. Hassan AY, Sarg MT, Said MM, El-Sebaey SA. Utility of thieno[2,3-b] pyridine derivatives in the synthesis of some condensed heterocyclic compounds with expected biological activity. Univers Org Chem 2013; 1:2.

6. Jadhav SD, Bhatia MS, Choudhari PB. QSAR screening of 5-substituent-2(1H)-pyridone derivatives with improved pharmacokinetic parameters Asian J Org Med Chem 2016;1: 97–100.

7. Kavade VS, Kumbhar SS, Choudhari PB, Bhatia MS. 3D QSAR and Pharmacophore Modelling of some Pyrimidine Analogs as CDK4 Inhibitors.Asian J Res Chem 2015; 8: 231-5.

8. Tomma JH, Khazaal MS, Al-Dujaili AH. Synthesis and characterization of novel Schiff bases containing pyrimidine unit. Arab J Chem 2014; 7:157–63.

9. Kandile NG, Mohamed MI, Zaky H, Mohamed HM. Novel pyridazine derivatives: synthesis and antimicrobial activity evaluation. Eur J Med Chem 2009; 44:1989–96.

10. Sarkar A, Kumar KA, Dutta NK, Chakraborty P, Dastidar SG. Evaluation of in vitro and in vivo antibacterial activity of dobutamine hydrochloride. Indian J Med Microbiol 2003; 21:172–8.

11. Khare SV, Subramani PP, Choudhari SP, Phalle SP, Kumbhar SS, Kadam AK, Choudhari PB. Nearest neighbor and 3D QSAR analysis of thiazolidinone derivatives as antitubercular agents. J Pharm Res 2016; 15: 67-72.

12. Choudhari PB, Bhatia MS. 3D QSAR, pharmacophore identification studies on series of 1-(2-ethoxyethyl)-1Hpyrazolo [4,3-d]pyrimidines as phosphodiesterase V inhibitors. J Saudi Chem Soc 2015; 19: 265–73.

13. Choudhari PB, Bhatia MS, Bhatia NM. Application of pocket modeling and k nearest neighbor molecular field analysis (kNN-MFA) for designing of some anticoagulants: potential factor IXa inhibitors. Med Chem Res 2013; 22:976-85.

14. Rani J, Saini M, Kumar S, Verma PK. Design, synthesis and biological potentials of novel tetrahydroimidazo[1,2-a] pyrimidine derivatives. Chem Cent Jour 2017; 11:16-27

15. Cramer RD, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA) 1: Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988; 110: 5959–67.

16. Ajmani S, Agrawal A, Kulkarni SA. A comprehensive structure–activity analysis of protein kinase B-alpha (Akt1) inhibitors. J Mol Graph Model 2010; 28: 683-94.