Abstract
PREDICTING THE ANTI-INFLAMMATORY AND ANALGESIC ACTIVITY OF SOME BENZOTHIAZOLE DERIVATIVES USING 2D AND 3D QSAR ANALYSIS

Mahfoozur Rahman*, Ziyaul Haque, Dr. Rashid Akhtar, Dr. J. V. Musale, D. P. Patil, P. P. Nahar

ABSTRACT

A series of 21 molecules of Benzothiazole derivatives reported in literature Ashok kumar et al (2010) were used for development of 2D and 3D QSAR models. The data set of 20 molecules were divided into training and test set in the ratio of 70:30, The biological activity was converted to logarithmic scale (pIC50) in mathematical operation mode of the software. The statistically significant 2D-QSAR models for Analgesic activity are r2 =0.8578 and q2 = 0.7415 and on Anti inflammatory giving r2 = 0.9457 and q2 =0.9476. 3D QSAR results for internal (q2 = 0.9245, q2=0.8170) and external (predictive r2 = 0.6320, q2 = 0.7773) validation criteria. Thus, 3D QSAR models showed that electrostatic effects dominantly determine the binding affinities. 2D QSAR studies revealed that Saas CE Index descriptors were major contributing descriptor in case of analgesic activity and Xlog P in case of Anti inflammatory activity. By using kNN-MFA method. The results derived may be useful in further designing novel anti-cancer agents. After successful QSAR studies, attempts were made to predict the activities of the newly designed analogues of these reported compounds. In future we can synthesize these designed compounds using the selected scheme and confirm their activity by carrying out in vivo evaluation.

Keywords: Benzothiazole derivatives, Anti-inflammatory agents, 2D QSAR, 3D QSAR, kNN-MFA.


[Full Text Article]

Login





Forgot Password  |  Register

Indexing

Best Paper Awards

European Journal of Biomedical and Pharmaceutical Sciences (EJBPS) will give best paper award in every issue in the form of money along with certificate to promote research activity of scholar.

Best Article of current issue :

Dr. Dhrubo Jyoti Sen

Download Article : Click here

News & Updation

  • EJBPS: OCTOBER ISSUE PUBLISHED

    OCTOBER 2022 Issue has been successfully launched on 1 October 2022.

  • EJBPS New Impact Factor

    Its our Pleasure to Inform you that EJBPS Impact Factor has been increased from 5.467 to 6.044, due to high quality Publication at International Level.

  • Index Copernicus Value

    EJBPS Received Index Copernicus Value 77.3, due to High Quality Publication in EJBPS at International Level

  • Journal web site support Internet Explorer, Google Chrome, Mozilla Firefox, Opera, Saffari for easy download of article without any trouble.

    .

  • Article Invited for Publication

    Dear Researcher, Article Invited for Publication  in EJBPS coming Issue.

     

UG/PG/Ph.D Research Publication

Research Scholar of UG/PG/Ph.D can Submit their Research Article/Review Article/Case Study/Short Communication for Publication in EJBPS

Downloads

Copyright From

Covering Letter

                        Author Instruction 
 

PLAGERLUM REPORT