The Role of Various Theoretical Descriptors in QSAR Investigations of Toxicity of Benzodiazepine Drugs | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission Systemof respective journal.


The Role of Various Theoretical Descriptors in QSAR Investigations of Toxicity of Benzodiazepine Drugs

Author(s): Fakhr M. Abu-Awwad

In this study the efficiency of each type of CODESSA descriptors to correlate with benzodiazepines toxicity was investigated. The AM1 semiempirical approach was used to computationally optimize 26 different benzodiazepine drugs. Subsequent QSAR investigations at HF/3-21G level using CODESSA package was employed to correlate the drugs’ potency with quantum chemical, electrostatic, geometrical, topological and constitutional descriptors related to each of the structures. The concluded QSAR models reflected that the drugs toxicity was mainly attributed to both geometrical and topological descriptors without any electrostatic contribution. Statistically, the most significant overall correlation was a five-parameter equation with good statistical parameters; correlation coefficient, R2= 0.959, cross-validated correlation coefficient, R2 CV = 0.901, Fisher F-criterion, F = 93.87, and the standard deviation of the regression, S2 = 0.0242. The obtained model is good enough to be used to estimate the activities of the benzodiazepines drugs toxicity.


Select your language of interest to view the total content in your interested language

30+ Million Readerbase
SCImago Journal & Country Rank
Recommended Conferences

19th European Organic Chemistry Congress
London, UK
Google Scholar citation report
Citations : 11575

Der Pharma Chemica received 11575 citations as per Google Scholar report

Der Pharma Chemica peer review process verified at publons
Der Pharma Chemica- Journals on pharmaceutical chemistry