A QSAR Study of Biphenyl Analogues of 2-Nitroimidazo-[2, 1-b] [1, 3] - oxazines as Antitubercular Agents Using Genetic Function Approximation

Ray, Supratim; Roy, Partha Pratim

doi:10.2174/157340612801216210

Cited by 9 publications

(3 citation statements)

References 23 publications

(34 reference statements)

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“…The GFA uses a genetic-based technique in terms of variable selection, which is a very difficult task in other statistical approaches. This is the combination of Holland's genetic algorithm and Friedman's multivariate adaptive regression splines [46,47]. It is majorly used to reduce the large number of descriptors in to small set that possibly correlate the response [48].…”

Section: Development Of Different Qsar Modelsmentioning

confidence: 99%

Development of Predictive Quantitative Structure–Activity Relationship Model and Its Application in the Discovery of Human Leukotriene A4 Hydrolase Inhibitors

et al. 2012

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Section: Development Of Different Qsar Modelsmentioning

confidence: 99%

Development of Predictive Quantitative Structure–Activity Relationship Model and Its Application in the Discovery of Human Leukotriene A4 Hydrolase Inhibitors

et al. 2012

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“…Simple examples of dioxazines include naturally occurring cinnabarine and cinnabaric acid, which are derived from tryptophan biodegradation [7]. Oxazines play an important role as antihyperglycemic [8], antileishmanial [9], antitubercular [10,11], antiulcer [12], anticancer [13,14] and antibacterial [15]. Patil and his coworkers were synthesized some derivatives of oxazines and some compounds showed moderate potent antibacterial activity while some others showed potent activity towards E.coli, S. aureus, Micrococcus and B. subtilis bacterial strains [16].…”

Section: Introductionmentioning

confidence: 99%

Molecular Docking and DFT Study of Synthesized Oxazine Derivatives

et al. 2021

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Molecular docking and DFT calculation have been investigated for the synthesized oxazine derivatives. Theoretical calculations including DFT study has investigated and proved the reactivity of compound 4 is the greatest among others as follow 4>2>5>3>1. On the other hand, the stability of compounds has been calculated to prove that compound 1 has the highest stability among others as follow 1>3>5>2>4. Antibacterial activity test was confirmed potent activity for all the synthesized derivatives against E. coli and S. aureus bacterial strains. The synthesized compounds including 2, 4 and 5 showed potent inhibitory activity against both bacterial strains compared to positive reference of tetracycline. Docking study revealed that oxazine derivatives with 4-chlorobenzamide group at position number 2 showed higher potency than tetracycline as antibacterial by inhibiting TetR.

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“…Several (Q)SAR models of diverse nature have been reported in literature for different chemical classes of antitubercular compounds involving use of various 2D and 3D MDs. Diverse correlation and classification techniques have been used to development of these models (Kovalishyn et al, 2011;Thengyai et al, 2011;Ray and Roy, 2012;Khunt et al, 2012).…”

Section: Introductionmentioning

confidence: 99%

Fourth generation detour matrix-based topological indices for QSAR/QSPR - Part-1: development and evaluation

Marwaha¹,

Jangra²,

Das³

et al. 2012

IJCBDD

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In the present study, four detour matrix-based Topological Indices (TIs) termed as augmented path eccentric connectivity indices 1-4 (denoted by (AP)ξ(1)(C), (AP)ξ(2)(C), (AP)ξ(3)(C) and (AP)ξ(4)(C)) as well as their topochemical versions (denoted by (AP)ξ(1c)(C), (AP)ξ(2c)(C), (AP)ξ(3c)(C) and (AP)ξ(4c)(C)) have been conceptualised. A modified detour matrix termed as chemical detour matrix (Δ(c)) has also been proposed so as to facilitate computation of index values of topochemical versions of the said TIs. Values of the proposed TIs were computed for all the possible structures containing three, four and five vertices using an in-house computer program. The said TIs exhibited exceptionally high discriminating power and high sensitivity towards branching/relative position of substituent(s) in cyclic structures amalgamated with negligible degeneracy. Due care was taken during the development of TIs so as to ensure that reduction in index values of complex chemical structures to be within reasonable limits without compromising discriminating power. The mathematical properties of one of the proposed TIs have also been studied. With exceptionally high discriminating power, high sensitivity towards branching as well as relative position(s) of substituents in cyclic structures and negligible degeneracy, the proposed indices offer a vast potential for use in characterisation of structures, similarity/dissimilarity studies, lead identification and optimisation, combinatorial library design and quantitative structure-activity/property/toxicity/pharmacokinetic relationship studies.

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A QSAR Study of Biphenyl Analogues of 2-Nitroimidazo-[2, 1-b] [1, 3] - oxazines as Antitubercular Agents Using Genetic Function Approximation

Cited by 9 publications

References 23 publications

Development of Predictive Quantitative Structure–Activity Relationship Model and Its Application in the Discovery of Human Leukotriene A4 Hydrolase Inhibitors

Development of Predictive Quantitative Structure–Activity Relationship Model and Its Application in the Discovery of Human Leukotriene A4 Hydrolase Inhibitors

Molecular Docking and DFT Study of Synthesized Oxazine Derivatives

Fourth generation detour matrix-based topological indices for QSAR/QSPR - Part-1: development and evaluation

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