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

Subject Areas : Journal of the Iranian Chemical Research

Mukesh Chandra Sharma ¹ , Smita Sharma ² , Dharm Veer Kohli ³ , Subash Chandra Chaturvedi ⁴

1 - School of Pharmacy, Devi Ahilya Vishwavidyalaya, Khandwa Road, Indore (M.P)-452 001, India
2 - Department of Chemistry, Yadhunath Mahavidyalya Bhind (M.P)- 477001, India
3 - Department of Pharmaceutical Sciences, University Sagar (M.P) 470003, India
4 - Shri Arvindo, Institute of Pharmacy Ujjain, Road Indore (M.P) 453111, India

Received: 2009-12-15 Accepted : 2010-02-25 Published : 2010-12-31

Keywords: Staphylococcus aureus, Antibacterial, 2D QSAR,

Abstract :

The use of quantitative structure–activity relationships, since its advent, has becomeincreasingly helpful in understanding many aspects of biochemical interactions in drug research.This approach was utilized to explain the relationship of structure with biological activity ofantibacterial. For the development of new fungicides against, the quantitative structural–activityrelationship (QSAR) analyses for fungicidal activities of Pyrroledione Derivatives were carriedout 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 thermodynamicmulti-parameter approach. QSAR investigations reveal that steric and electrostatic interactionsare primarily responsible for enzyme–ligand interaction. These studies produced good predictivemodels and give statistically significant correlations of selective COX-2 inhibitory with physicalproperty, connectivity and conformation of molecule. Also when available COX-1 inhibitorydata 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 resultsobtained by combining these methodologies give insights into the key features for designingmore potent analogs antibacterial.

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