Three-dimensional quantitative structure activity relationship approach series of 3-Bromo-4-(1-H-3-Indolyl)-2, 5-Dihydro-1H-2, 5- Pyrroledione as antibacterial agents

Journal of the Iranian Chemical Research

مقاله 7، دوره 3، شماره 1، اسفند 2010، صفحه 49-58   

نویسندگان

Mukesh Chandra Sharma^{* 1}؛ Smita Sharma²؛ Dharm Veer Kohli³؛ Subash Chandra Chaturvedi⁴

¹School of Pharmacy, Devi Ahilya Vishwavidyalaya, Khandwa Road, Indore (M.P)-452 001, India

²Department of Chemistry, Yadhunath Mahavidyalya Bhind (M.P)- 477001, India

³Department of Pharmaceutical Sciences, University Sagar (M.P) 470003, India

⁴Shri Arvindo, Institute of Pharmacy Ujjain, Road Indore (M.P) 453111, India

چکیده

The use of quantitative structure–activity relationships, since its advent, has become
increasingly helpful in understanding many aspects of biochemical interactions in drug research.
This approach was utilized to explain the relationship of structure with biological activity of
antibacterial. For the development of new fungicides against, the quantitative structural–activity
relationship (QSAR) analyses for fungicidal activities of Pyrroledione Derivatives were carried
out using multiple linear regression (MLR) Quantitative structure–activity relationship (QSAR)
analysis was performed on a series of 3-Bromo-4-(1-H-3-Indolyl)-2, 5-Dihydro-1H-2, 5-
Pyrroledione Derivatives.QSAR investigations were based on Hansch's extra thermodynamic
multi-parameter approach. QSAR investigations reveal that steric and electrostatic interactions
are primarily responsible for enzyme–ligand interaction. These studies produced good predictive
models and give statistically significant correlations of selective COX-2 inhibitory with physical
property, connectivity and conformation of molecule. Also when available COX-1 inhibitory
data was analyzed with descriptors obtained from chem. Office 2007, partial charge descriptor,
van der Waal’s surface area and solvation energy gave statistically significant results. The results
obtained by combining these methodologies give insights into the key features for designing
more potent analogs antibacterial.

کلیدواژه‌ها

2D QSAR؛ Antibacterial؛ Staphylococcus aureus

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