Studies on synthesis and evaluation of quantitative structure–activity relationship of 10-methyl-6-oxo-5-arylazo-6,7-dihydro-5H-[1,3]azaphospholo[1,5-d][1,4]benzodiazepin-2-phospha-3-ethoxycarbonyl-1-phosphorus dichlorides

Kumar, Ashok; Sharma, Pratibha; Gurram, V. K.; Rane, Nilesh

doi:10.1016/j.bmcl.2006.01.080

Cited by 41 publications

(13 citation statements)

References 24 publications

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“…All the synthesized compounds bearing para and ortho electron withdrawing substituents have been found to be more active than the compounds bearing electron withdrawing group at meta position indicated that meta substitution decreases the activity against E. coli where as ortho or para substitution increases the antibacterial activity of substituted hydrazide derivatives against E. coli. This is in contrary to the results observed by A. Kumar et al 42 The model described in Eq. 4 indicated the importance of electronic parameter LUMO (r = 0.823, Table 6) in demonstrating antifungal activity of substituted hydrazide derivatives against A. niger.…”

Section: Qsar Model For Antibacterial Activity Againstcontrasting

confidence: 99%

“…Further, recent literature reveals that the QSAR have been applied to describe the relationship between narrow range of biological activity and physicochemical properties of the molecules. 42,[46][47] When biological activity data lies in the narrow range, the presence of minimum standard deviation of the biological activity justifies its use in QSAR studies. 19,24 The minimum standard deviation (Table 2) observed in the antimicrobial activity data justifies its use in QSAR studies.…”

Section: Qsar Model For Antibacterial Activity Againstmentioning

confidence: 99%

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Substituted benzoic acid benzylidene/furan-2-yl-methylene hydrazides: synthesis, antimicrobial evaluation and QSAR analysis

Kumar¹,

Narasimhan²,

Sharma³

2008

Arkivoc

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Development of new antimicrobial agents is increasingly important due to the resistance of microbes to the known antimicrobial drugs. In the present work substituted benzoic acid hydrazides (1-10) were condensed with substituted aromatic and heteroaromatic aldehydes to yield the target products (11)(12)(13)(14)(15)(16)(17)(18)(19)(20). The synthesized compounds were tested in vitro for their antimicrobial activity against Gram positive, Gram negative bacterial and fungal species. The QSAR analysis applied to determine the correlation of antimicrobial activity of substituted hydrazide derivatives with their physicochemical properties indicated the importance of electronic parameters, dipole moment (µ) and energy of lowest unoccupied molecular orbital (LUMO) in describing antibacterial and antifungal activity respectively.

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Section: Qsar Model For Antibacterial Activity Againstcontrasting

confidence: 99%

Section: Qsar Model For Antibacterial Activity Againstmentioning

confidence: 99%

Substituted benzoic acid benzylidene/furan-2-yl-methylene hydrazides: synthesis, antimicrobial evaluation and QSAR analysis

Kumar¹,

Narasimhan²,

Sharma³

2008

Arkivoc

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“…The descriptors were selected on the basis of literature research that showed overall significance of physicochemical parameters for this kind of antimicrobial activity [34][35][36][37][38][39][40]. For descriptors calculations the CAChe Worksystem Pro (version 7.5.0.85) package was applied.…”

Section: Molecular Descriptors and Methodsmentioning

confidence: 99%

QSAR studies of a number of triazole antifungal alcohols

Nowaczyk

Modzelewska-Banachiewicz

2010

Open Chemistry

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Abstract:The activity of fungicide agents containing a quinazolinone ring was described using the quantitative structure-activity relationship (QSAR) model by applying it to data taken from literature. The title compounds exhibit two important types of activity against certain fungal pathogens, i.e. activity against yeast and activity against filamentous fungi. A correlation between both antifungal activities (e.g. FA(yst) and FA(ff)) and physicochemical parameters such as the logarithm of the n-octanol/water partition coefficient (log P), the polarizability (P), the global minimum energy (TE), the energy difference between the frontier molecular orbital (DELH) and the molar refractivity (MR), was established using multiple linear regression. The molecular descriptors of the antifungal agents were obtained by quantum chemical calculations combined with molecular modeling calculations. Statistical analysis shows that the antifungal activity depends mainly on the calculated partition coefficients, log P, of the compounds. Bi-parametric models reveal that antifungal activity relates linearly to log P and P. © Versita Sp. z o.o.

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“…Buoyed from aforementioned information and in continuation of our previous work on versatile synthesis of biologically active heterocyclic compounds (Sharma et al, 2005(Sharma et al, , 2006a, this study was designed to compose an elegant synthetic route for a series of 4-acetyl-2-aryl-5-methyl-1-vinyl-2,3-dihydro-1H-1,2,3-triazole (4a-l) using accessible starting materials. Furthermore, in the present study, we have evaluated the in vitro antifungal activity against a number of fungal microbes: A. niger, C. albicans, C. azyma, A. flavus.…”

mentioning

confidence: 99%

A novel approach to the synthesis of 1,2,3-triazoles and their SAR studies

et al. 2009

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A series of biologically active 4-acetyl-2-aryl-5-methyl-1-vinyl-2,3-dihydro-1H-1,2,3-triazole derivatives has been synthesized. The compounds were synthesized in excellent yields (80-85%) and the structures were established on the basis of corresponding IR, 1 H NMR, and elemental analysis data. The purity has been ascertained on the basis of chromatographic resolution using acetic acid-toluene (4:6 v/v) as binary eluent. All the compounds (4a-l) have been tested for their antifungal activity against a representative panel of fungal microbes. These synthesized compounds exhibited significant activities against A. niger, C. albicans, C. azyma, and A. flavus. For all the tests conducted, voriconazole was used as the control drug. The hydrophobic parameter (log P) also has been quantized for correlation of structure with biological activity, and a critical evaluation of structure-activity relationship (SAR) has been performed.

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Studies on synthesis and evaluation of quantitative structure–activity relationship of 10-methyl-6-oxo-5-arylazo-6,7-dihydro-5H-[1,3]azaphospholo[1,5-d][1,4]benzodiazepin-2-phospha-3-ethoxycarbonyl-1-phosphorus dichlorides

Cited by 41 publications

References 24 publications

Substituted benzoic acid benzylidene/furan-2-yl-methylene hydrazides: synthesis, antimicrobial evaluation and QSAR analysis

Substituted benzoic acid benzylidene/furan-2-yl-methylene hydrazides: synthesis, antimicrobial evaluation and QSAR analysis

QSAR studies of a number of triazole antifungal alcohols

A novel approach to the synthesis of 1,2,3-triazoles and their SAR studies

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