MOLECULAR MODELING AND QSAR ANALYSIS OF SOME 4,5-DICHLOROIMIDAZOLYL-1,4-DHPBASED CALCIUM CHANNEL BLOCKERS

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

HEMATINEZHAD B.; MIRI R.; EDRAKI N.; KHOSHNEVISZADEH M.; SHAFIEI A.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2007 | Volume:4 | Issue:2 Page(s): 182-193

Download Full-Text

View:

353

Download:

247

Cites:

Information Journal Paper

Title

MOLECULAR MODELING AND QSAR ANALYSIS OF SOME 4,5-DICHLOROIMIDAZOLYL-1,4-DHPBASED CALCIUM CHANNEL BLOCKERS

Author(s)

Keywords

QSAR

MOLECULAR MODELING

DIHYDROPYRIDINE

CALCIUM CHANNEL ANTAGONIST

Abstract

The effects of the structural features of some 4,5-dichloroimidazolyl-1,4-dihydropyridine on their calcium channel antagonist activity have been studied using molecular modeling and quantitative structure activity-relationship analysis. Both symmetrical and asymmetrical dihydropyridine derivatives were used. AM1 semi-empirical quantum chemical calculation was used to find the optimum 3-D geometry of the molecules. Four different sets of descriptors, including chemical, topological, quantum chemical and substituent constant, were then calculated for each molecule. For each set of descriptors, the best multilinear QSAR equations
were obtained by the stepwise variable selection method using leave-one-out cross-validation as selection criterion. Separate QSAR models were first obtained for symmetrical and asymmetrical derivatives, after which a general model was proposed forthe entire set of molecules. This model has root mean square error of 0.45 and reproduces more than 82% of the variances in the calcium channel antagonist activity data. The sum of the negative charges, the energy of the highest occupied molecular orbital, molecular volume and the least negative charge were identified as the most significant descriptors.

Multimedia

No record.

Cites

No record.

References

No record.

Cite

APA: Copy

HEMATINEZHAD, B., MIRI, R., EDRAKI, N., KHOSHNEVISZADEH, M., & SHAFIEI, A.. (2007). MOLECULAR MODELING AND QSAR ANALYSIS OF SOME 4,5-DICHLOROIMIDAZOLYL-1,4-DHPBASED CALCIUM CHANNEL BLOCKERS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 4(2), 182-193. SID. https://sid.ir/paper/282127/en

Vancouver: Copy

HEMATINEZHAD B., MIRI R., EDRAKI N., KHOSHNEVISZADEH M., SHAFIEI A.. MOLECULAR MODELING AND QSAR ANALYSIS OF SOME 4,5-DICHLOROIMIDAZOLYL-1,4-DHPBASED CALCIUM CHANNEL BLOCKERS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2007;4(2):182-193. Available from: https://sid.ir/paper/282127/en

IEEE: Copy

B. HEMATINEZHAD, R. MIRI, N. EDRAKI, M. KHOSHNEVISZADEH, and A. SHAFIEI, “MOLECULAR MODELING AND QSAR ANALYSIS OF SOME 4,5-DICHLOROIMIDAZOLYL-1,4-DHPBASED CALCIUM CHANNEL BLOCKERS,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 4, no. 2, pp. 182–193, 2007, [Online]. Available: https://sid.ir/paper/282127/en

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops