QSAR studies on structurally similar 2-arylidene-4-(4-phenoxy -phenyl) but-3-en-4-olides as anti-inflammatory agents

Narasimhan, Balasubramanian; Kumari, Meena; Dhake, Avinash S.; Sundaravelan, Chandrasekaran

doi:10.3998/ark.5550190.0007.d08

Arkivoc

2006

DOI: 10.3998/ark.5550190.0007.d08

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QSAR studies on structurally similar 2-arylidene-4-(4-phenoxy -phenyl) but-3-en-4-olides as anti-inflammatory agents

Balasubramanian Narasimhan¹,

Meena Kumari²,

Avinash S. Dhake³

et al.

Abstract: QSAR analysis based on classical Hansch approach was adopted on recently reported novel series of 2-arylidene-4-(4-phenoxy phenyl) but-3-en-4-olides as anti-inflammatory agents. The compounds were divided into training and test sets. The regression analysis demonstrated that the topological parameters kier shape order index (κ 3 ) and kiers modified-alpha shape order index (κα 3 ) are important in describing anti-inflammatory activity of butenolides. The developed QSAR model were cross validated by high q 2 va… Show more

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Cited by 7 publications

References 15 publications

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3,4‐Disubstituted‐1,2,3,4,5,6,7,8‐octahydroquinazoline‐2‐thiones: Synthesis, Antimicrobial Evaluation and QSAR Investigations Using Hansch Analysis

Minu

Thangadurai

Wakode

et al. 2008

Archiv der Pharmazie

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The 3,4-disubstituted-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione derivatives were synthesized and characterized by physicochemical and spectral means, and the results of antimicrobial study of these compounds against Staphylococcus aureus, Escherichia coli, and Candida albicans by tube dilution method indicated that 4-(4-chlorophenyl)-3-(4-nitrophenylsulfonyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione 6 and 4-(4-fluorophenyl)-3-(4-nitrophenylsulfonyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione 12 were the most potential ones. Further, the QSAR studies by Hansch analysis applied to find out the correlation between physicochemical characteristics of synthesized compounds with antimicrobial activity demonstrated the contribution of electronic parameter, total energy (Te) and the topological parameter (valence second order molecular connectivity index (2 chi v). Excellent statistically significant models were developed by Hansch approach (r2 = 0.828-0.898) for the three microorganisms under study. The cross-validated r2 (q2), which is an indication of the predictive capability of the model for all cases was also very good (q2 = 0.776-0.875).

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3,4‐Disubstituted‐1,2,3,4,5,6,7,8‐octahydroquinazoline‐2‐thiones: Synthesis, Antimicrobial Evaluation and QSAR Investigations Using Hansch Analysis

Minu

Thangadurai

Wakode

et al. 2008

Archiv der Pharmazie

Self Cite

View full text Add to dashboard Cite

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Dodecanoic acid derivatives: Synthesis, antimicrobial evaluation and development of one-target and multi-target QSAR models

et al. 2010

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In this study a series of dodecanoic acid derivatives (1-30) were synthesized and evaluated for in vitro antimicrobial activity against the panel of Gram positive, Gram negative bacterial and fungal strains. 4-Nitro phenyl dodecanoate (4) and quinolin-8-yl dodecanoate (5) emerged as most effective antibacterial agents, and 1-(4-benzylpiperazin-1-yl) dodecan-1-one (15) was found to be the most effective antifungal agent amongst the synthesized dodecanoic acid derivatives. Quantitative structure activity relationship (QSAR) studies performed by the development of one-target and multi-target models indicated that multitarget model was effective in describing the antimicrobial activity of dodecanoic acid derivatives as well demonstrated the importance of topological parameter, zero-order molecular connectivity index ( 0 v).

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Synthesis, antimicrobial evaluation, and QSAR analysis of 2-isopropyl-5-methylcyclohexanol derivatives

Singh

Kumar

et al. 2011

Med Chem Res

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A series of 2-isopropyl-5-methylcyclohexanol derivatives were synthesized and evaluated for their antibacterial activity against Gram-positive Staphylococcus aureus and Bacillus subtilis and Gram-negative Escherichia coli and in vitro antifungal activity against Candida albicans and Aspergillus niger. The results of antimicrobial activity demonstrated that the compounds 10, 20, and 21 were the most active ones among the synthesized compounds. The QSAR studies revealed the importance of dipole moment (l), total energy (Te), and topological parameters (j 1 and j 3 ) in describing the antimicrobial activity of 2-isopropyl-5-methylcyclohexanol derivatives.

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QSAR studies on structurally similar 2-arylidene-4-(4-phenoxy -phenyl) but-3-en-4-olides as anti-inflammatory agents

Cited by 7 publications

References 15 publications

3,4‐Disubstituted‐1,2,3,4,5,6,7,8‐octahydroquinazoline‐2‐thiones: Synthesis, Antimicrobial Evaluation and QSAR Investigations Using Hansch Analysis

3,4‐Disubstituted‐1,2,3,4,5,6,7,8‐octahydroquinazoline‐2‐thiones: Synthesis, Antimicrobial Evaluation and QSAR Investigations Using Hansch Analysis

Dodecanoic acid derivatives: Synthesis, antimicrobial evaluation and development of one-target and multi-target QSAR models

Synthesis, antimicrobial evaluation, and QSAR analysis of 2-isopropyl-5-methylcyclohexanol derivatives

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