Terbinafine and its analogues, which are a major class of nonazole antifungal agents, are known to act by inhibition of squalene epoxidase enzyme in fungal cells. Qsar study of 3phenyl5acyloxymethyl2h,5hfuran2ones as antifungal agents. Qsar studies of a number of triazole antifungal alcohols. Nov 01, 2006 synthesis and qsar studies of novel triazole compounds containing thioamide as potential antifungal agents author links open overlay panel qingli wei a shusheng zhang a jun gao a weihua li b c liangzhong xu a zhigang yu b. Efficacy of some natural compounds as antifungal agents. Pdf qsar studies, design, synthesis and antimicrobial. With the above facts and in continuation of our research for newer antimicrobial agents in the present study, we reported 2d qsar studies on a series of 3,4dihydropyrimidin21hone urea derivatives. Antimicrobial, antifungal, demonstrating the antimicrobial activity than one in present study a series of 2,4disubstituted thiazole derivatives was synthesized and evaluated for their in vitro antibacterial and antifungal activities against b. In a continuing effort to develop highly potent azole antifungal agents, the threedimensional quantitative structure. Jun 11, 2009 antifungal activity, mechanism and qsar studies on chalcones ponnurengam malliappan sivakumar department of biotechnology, indian institute of technology, madras, chennai 600 036, india.
Jun 12, 2003 threedimensional quantitative structureactivity relationship 3d qsar studies of tricyclic oxazolidinones as antibacterial agents. Structure activity relationship sar and quantitative. In activity screening, the synthesized compounds exhibited potent antifungal activity against 4 phytopathogenic fungi. In this study, a series of imidazole derivatives that were evaluated as antifungal agents20 were subjected to a molecular docking study followed by qsar. Synthesis, antimicrobial evaluation and qsar studies of propionic acid derivatives sanjiv kumar, pradeep kumar, rakesh kumar marwaha. To discover a novel lead structure for antiphytopathogenic fungus agent, a series of r2phenyl4,5dihydrothiazole4carboxamide derivatives containing a sulfonohydrazide moiety were designed and synthesized. Molecular docking and qsar study on imidazole derivatives. Qsar studies and design of some tetracyclic 1,4benzothiazines as antimicrobial agents. Synthesis and qsar studies of novel triazole compounds. The evolution of antifungal drug therapy continued advancement of medical science offers lifesaving treatment options for a variety of hematologic, oncologic, and rheumatologic conditions.
Qsar analysis of novel nalkyl substituted isatins derivatives as anticancer agents. Through qsar studies on antifungal and cytotoxicity of. Screening, synthesis, and qsar research on cinnamaldehyde. The qsar study of azole derivatives using molecular. Synthesis, biological activities, and 3dqsar studies of. Recently, the fungal sphingolipid glucosylceramide glccer synthesis has emerged as a highly promising new target for drug discovery of nextgeneration antifungal agents, and we found two aromatic acylhydrazones as effective inhibitors of glccer synthesis based on htp screening.
Pdf synthesis, antifungal activity, and qsar studies of 1,6. Synthesis, biological activities and 3dqsar studies of r. In this communication, we describe the results of qsar studies carried out on a series of 1,6dihydropyrimidine derivatives as potential antifungal agents using. Synthesis, molecular docking and qsar studies of 2, 4disubstituted thiazoles as antimicrobial agents preeti arora 1, rakesh narang1, sonam bhatia, surendra kumar nayak1, sachin kumar singh. Mor s1, nagoria s1, kumar a2, kumar a3, kaushik cp1. Procedia apa bibtex chicago endnote harvard json mla ris xml iso 690 pdf downloads 11.
Qsar studies, design, synthesis and antimicrobial evaluation of azole derivatives. Synthesis, molecular docking and qsar studies of 2, 4disubstituted thiazoles as antimicrobial agents preeti arora 1, rakesh narang1, sonam bhatia, surendra kumar nayak1, sachin kumar singh, balasubramanian narasimhan2. The results reveals that a pyridine ring is more favorable than benzene as the 6membered ring, for high activity, but thiazole is unfavorable as the 5membered ring relative to imidazole or oxazole. Furthermore, qsar and sar studies revealed that charge distribution of rosinbased amides derivatives have a key role in the antifungal activity through the hydrogen bonding, conjugation, and electrostatic interaction between the compounds and the receptors of the target. Herein we used the combined molecular docking and qsar approach to model the antifungal activity of imidazole derivatives. The activity of fungicide agents containing a quinazolinone ring was described using the quantitative structureactivity relationship qsar model by applying it to data taken from literature. Understanding the antifungal activity of terbinafine. A comparative docking studies of dichloroacetate analogues on four isozymes of pyruvate dehydrogenase kinase in humans. Among them, azoles are the most widely used antifungal agents. Pdf qsar analysis of a set of previously synthesized azole derivatives tested for growth inhibitory activity against candida albicans was performed by. The results of qsar studies demonstrated the importance of steric parameter. Qsar study of derivatives for antifungal evaluation of. The results were discussed in terms of the bioactivity tested, and the structureactivity relationship sar, bidimensional 2d and threedimensional 3d quantitative structureactivity relationship qsar studies carried out on flavones, flavanones. Qsar studies, design, synthesis and antimicrobial evaluation.
Nowadays, the qsar theory is extensively applied for studying the effects and antifungal potencies of compounds 1114 a recent qsar study of the 96 antifungal compounds was recently reported 15 using a number of topological descriptors. This has triggered the need for new generations of broad spectrum antifungal drugs with selectivity and solution for multidrug resistance problems 9. Antiviral, antibacterial, antifungal, and antimycobacterial activities were analyzed. Antifungal agents that disrupt the cell membrane do so by targeting ergosterol, either by binding to the sterol, forming pores and causing the membrane to become leaky as with polyene antifungals, or inhibiting ergosterol biosynth esis as seen with azole antifungal agents. Qsar analysis of nalkyl imidazole analogues as antibacterial. We have performed a quantitative structureactivity relationship qsar study on a series of 92 molecules using different types of physicochemical descriptors. To overcome the problem of overfitting due to descriptor selection, 5fold crossvalidation with variable selection in each step of the analysis was used. Pdf 3d qsar studies on benzoxazoles and oxazolo4, 5b. The antifungal activity results showed compounds 5c with a chlorine atom intermediate were more active than those of the other compounds. Qsar studies quantitative structure activity relationship qsar is a predictive tool for preliminary evaluation of the activity of chemical compounds by using computeraided models. N substituted derivatives of 1aryl4aryl1 h pyrrol3ylmethyl1 h imidazole. They were determined by melting points, 1h nmr, c nmr, and elemental analysis ea. Hence the qsar models proposed in this work would be further useful for development of new antifungal agents from medicinal plants and can help in the design of novel potent molecule.
Pdf quantitative structure antifungal activity relationship qsar. The synthesized pcoumaric acid derivatives were evaluated for their in vitro antibacterial activity against s. Methylene is the spacer leading to the highest activity. Docking and qsar study on triazole derivatives as more. Elidrissi b, ousaa a, aouidate a, zaki h, ajana ma, lakhlifi t, bouachrine m. Biological activity data determined as mic values in. Flavonoids comprise a group of naturally occurring compounds that are known by their biological properties. Thus, qsar models showed that hydrophobic and electrostatic effects dominantly determine the binding affinities.
Unsaturated ketone for their antifungal activity against human fungal pathogen such as c. Qsar analysis of a set of previously synthesized azole derivatives tested for growth inhibitory activity against candida albicans was performed by using associative neural network. Molecular docking and qsar study on imidazole derivatives as 14. Synthesis and qsar studies of novel triazole compounds containing thioamide as potential antifungal agents. The binding mode of the compounds at the active site of lanosterol 14. In order to find a link between the antifungal activity values of the studied molecules and.
Quantitative structureactivity relationship qsar studies were performed on these compounds using physicochemical parameters as independent parameters and antifungal activity as a dependent parameter, where antifungal activity correlated best r 0. In order to design more effective antifungal compounds against p. Representative examples of currently available drugs employed in fungal infections treatment. Structurebased optimization of azole antifungal agents by. Qsar study of 3phenyl5acyloxymethyl2h,5hfuran2ones as. Synthesis, anti candida activity, and qsar studies. This qsar study focused on a series of diaminophosphonates derived from dapsone. The class of azole derivatives has been studied using fingerprint descriptors based on electronegativity of the occupied molecular orbitals omo and unoccupied molecular orbitals umo. Docking and qsar study on triazole derivatives as more potent.
Computational studies of a series of 2substituted phenyl2. Pharmacophore modeling and 3d qsar studies of aryl amine. Sar studies on aromatic acylhydrazonebased inhibitors of. Antiviral, antibacterial, antifungal, antimycobacterial agents, biflavonoids, chalcones, 2d qsar, 3d qsar, flavones, flavanones abstract. Jan 09, 2009 read synthesis and qsar studies on 15substituted1,3,4thiadiazol2ylmethyl1h1,2,4triazole as antifungal agents, structural chemistry on deepdyve, the largest online rental service for scholarly research with thousands of academic publications available at your fingertips. Qsar studies of thiazoles and their derivatives possess have been also applied medically at a wide range such as new. Qsar analysis of a set of 96 heterocyclics with antifungal activity was performed. Antifungal activity, mechanism and qsar studies on chalcones. Out of more than hundred plant flavonoids, ten flavonoid structures are presented in this study. The biological activity results revealed that these title compounds possessed antifungal. Quantitative structureactivity relationship, oxadiazole, antifungal activity. Design, synthesis, antifungal activity, and 3dqsar of.
Synthesis, biological activities and 3d qsar studies of r2phenyl4,5dihydrothiazole4carboxamide derivatives. Docking and qsar study on triazole derivatives as more potent and effective antifungal agents iman m. The dominant role of electronic parameter to explore physicochemical properties of 3phenyl5. Kaskhedikar1 1molecular modeling study group, cadd laboratory, department of pharmacy, shri g. Antifungal application of rosin derivatives from renewable. Quantitative structureactivity relationship wikipedia. Synthesis, biological evaluation and qsar studies of a.
Mechanisms of resistance, and correlation of these. Botrytis cinerea, colletotrichum gloeosporioides, fusarium oxysporum, and valsa mali. On the basis of best docking results, qsar and sar studies were performed. Synthesis, molecular docking and qsar studies of 2, 4. For qsar studies, the biological activity data determined as mic values were first transformed into pmic nlog mic values and. Qsar studies of a number of triazole antifungal alcohols in. Quantitative structure antifungal activity relationship qsar. To complement our previous qsar study, a ligandbased design and admet study were carried out on these sulfonamides compounds for their fungicidal activity toward botrytis cinerea.
Qsar, docking study of isatin analogues as antibacterial. The pharmacophore modeling and 3d qsar studies were carried out on 32 nsubstituted aryl amine derivatives as fungal lumazine synthase inhibitors. Pdf the increased use of antibacterial and antifungal agents in recent years has resulted in the development of resistance to these drugs. Apr 19, 2018 we hereby suggest that plant flavonoids could be used as potent inhibitors of dengue ns2bns3 protein and can be used as antiviral agents against dengue virus. Qsar analysis of nalkyl imidazole analogues as antibacterial agents nazneen khan 1, love k. Synthesis, antimicrobial evaluation and qsar studies of p. Quantum chemistry methods were used at b3lyp631g d calculation level to obtain the molecular descriptors. Synthesis, biological evaluation and qsar studies of a novel. Our results could be used for the further design as well as development of optimal and potential antifungal agents. The current antifungal drug therapies suffer from drugrelated toxicity, resistance and serious drugdrug interactions. Qsar study of derivatives for antifungal evaluation of novel benzimidazole type of fluconazole analogues invoking quantum mechanical descriptors.
Pdf qsar study of 3phenyl5acyloxymethyl2h,5hfuran2. Topological qsar studies on antifungal benzoxazoles. The limitations of current antifungal drugs, increased incidence of systemic fungal infections, and rapid development of drug resistance have highlighted the need for the discovery of new antifungal agents, preferably with novel mechanism of action. India abstract to explore physicochemical properties of.
In the present work, we have designed libraries of new aromatic acylhydrazones, evaluated their antifungal. In the present paper the synthesis, anticandida activities, and qsar studies on a novel series of nsubstituted 1aryl4aryl1hpyrrol3ylmethyl1himidazole derivatives are reported. The bioasssy results indicated that most title compounds displayed good and broad spectrum antifungal activities against several. In order to improve antifungal potency and selectivity, efforts have been made to synthesize new classes of antifungal agents or modify the structures of so far effective azole drugs. Mar 23, 2010 the activity of fungicide agents containing a quinazolinone ring was described using the quantitative structureactivity relationship qsar model by applying it to data taken from literature. Request pdf qsar study of 3phenyl5acyloxymethyl2h,5hfuran2ones as antifungal agents. In an effort to have a better antibacterial agent in the oxazolidinone class, we have performed threedimensional quantitative structureactivity relationship 3d qsar studies for a series of tricyclic oxazolidinones. Antifungal agents spectrum of activity, pharmacology, and clinical indications jeniel e. Qsar classification model for diverse series of antifungal agents based on improved binary differential search algorithm a.
Azoles are the main antifungal agents currently used in systemic therapy and local mycoses. To our knowledge it is the first time the extensive qsar has been studied on the 3, 4dihydropyrimidin21hone urea derivatives. The title compounds exhibit two important types of activity against certain fungal pathogens, i. Synthesis, antimicrobial evaluation and qsar studies of. Antimicrobial, antifungal, demonstrating the antimicrobial activity than one. Author links open overlay panel qingli wei a shusheng zhang a jun gao a weihua li b c liangzhong xu a zhigang yu b. Quantitative structureactivity relationship models qsar models are regression or classification models used in the chemical and biological sciences and engineering. Qsar and docking study of isatin analogues as cytotoxic agents. The selected model of 3d qsar showed positive correlation of electronic descriptors with antifungal activity while steric and hydrophobic descriptors showed negative correlation with antifungal activity. Oct 15, 2010 read qsar studies of a diverse series of antimicrobial agents against candida albicans by classification and regression trees, chemometrics and intelligent laboratory systems on deepdyve, the largest online rental service for scholarly research with thousands of academic publications available at your fingertips.
Qsar of heterocyclic antifungal agents by flip regression. Synthesis, antifungal activity, and qsar studies of 1,6. With the increased knowledge of science, new field is. Thus qsar studies have predictive ability and deeper insight into the mechanism of drug receptor interaction. Three models have been obtained by taking into account both molecular descriptors and antifungal activities such as those of aspergillus niger, aspergillus foetidus and fusarium oxysporum. Bf mirjalili, l zamani, k zomorodian, s khabnadideh, z haghighijoo, z malakotikhah. Therefore lumazine synthase has been targeted for the design of newer antifungal agents. Moreover, the result of the sars and qsar studies exhibited that the higher electron density. Like other regression models, qsar regression models relate a set of predictor variables x to the potency of the response variable y, while classification qsar models relate the predictor variables to a categorical value. Nevertheless, some antifungal drugs are either highly toxic e. Via the heuristic method, the generated quantitative structureactivity relationship qsar model r20. Thus, qsar studies have a predictive ability and simultaneously provide deeper insight into the mechanism of drug receptor intractions.
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