QSAR studies
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This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.
19p dianmotminh02 03-05-2024 5 2 Download
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AcrAB-TolC tripartite efflux pump, which belongs to the RND superfamily, are the main multi-drug efflux system of Escherichia coli because of the broad resistance on antibiotics. With the discovering of efflux pump inhibitors, the combination between these and antibiotics is one of the most promising therapies.
11p vidoctorstrange 06-05-2023 5 2 Download
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Unsaturated ketone derivatives are known as monoamine oxidase B (MAO-B) inhibitors, a potential drug target for Parkinson’s disease. Here, molecular modeling studies, including 2D-QSAR, ADMET prediction, molecular docking, and MD simulation, were performed on a new series of MAO-B inhibitors. The objective is to identify new MAO-B inhibitors with high inhibitory efficacy. The developed 2D-QSAR model was based on the descriptors of MOE software.
21p lyhuyenthu 31-01-2023 4 2 Download
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14α-Demethylase (CYP51) inhibitors have been widely used in the treatment of fungal infections. In this study, a series of imidazole derivatives with CYP51 inhibitory activity were subjected to a molecular docking study followed by quantitative structure–activity relationship (QSAR) analyses in search of the ideal physicochemical characteristics of potential CYP51 inhibitors. Desired imidazoles were built using the HyperChem program, and conformational studies were performed through a semiempirical method followed by the PM3 method.
15p langthannam 29-12-2021 14 0 Download
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Quantitative structure activity relationship analyses were used to identify the ideal physicochemical characteristics of potential chalcone derivatives as anti-Leishmania agents. The HyperChem program was used to build chalcone structures and to perform conformational analyses through the semiempirical method followed by the PM3 force field. Dragon calculated a large number of molecular descriptors. Multilinear regression was used for quantitative structure activity relationship modeling.
9p langthannam 29-12-2021 11 0 Download
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In this study, we performed the pharmacophore modeling and 4D-QSAR research of alkynylphenoxyacetic acid analogues as CRTh2 receptor opponent agents by utilizing the electron conformational genetic algorithm method. Quantum chemical calculations and conformational analyses of the compounds were carried out at HF/6-31G* level. Then electron conformational matrices of congruity were prepared for each conformer of each compound, which are represented by electronic and structural properties.
21p tudichquannguyet 29-11-2021 11 1 Download
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The excessive activity of acetylcholinesterase enzyme (AChE) causes different neuronal problems, especially dementia and neuronal cell deaths. Food and Drug Administration (FDA) approved drugs donepezil, rivastigmine, tacrine and galantamine are AChE inhibitors and in the treatment of Alzheimer’s disease (AD) these drugs are currently prescribed. However, these inhibitors have various adverse side effects. Therefore, there is a great need for the novel selective AChE inhibitors with fewer adverse side effects for the effective treatment.
15p tudichquannguyet 29-11-2021 15 1 Download
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Since benzo [b] thiophene scaffold is one of the privileged structures in drug discovery as this core exhibitsactivities for different biological problems, in this study bis (benzo[ b ]thiophene-2-yl) alkyl methanimine derivatives (1-9) were synthesized by reacting benzo[b]thiophene-2-carbaldehyde with diamines. All newly compounds were characterized by IR, 1H NMR and 13C NMR spectroscopic methods.
26p tudichquannguyet 29-11-2021 6 1 Download
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The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of acetylcholinesterase of this class. Based on these findings, a new series of 1,2,3-triazole based derivatives were designed, among which compound A1 with the highest predictive activity was subjected to detailed molecular docking and compared to the most active compound.
14p tudichquannguyet 29-11-2021 10 1 Download
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The antioxidant activity of essential oils from leaves of Piper betle L. (T) and Cleistocalyx operculatus L. (V) and aerial parts of Ageratum conyzoides L. (H), indigenously grown in Thua Thien Hue province, Vietnam, is investigated. The quantitative structure–activity relationship (QSAR) model comprising 4-hydroxy-chromene-2H-one and its 26 derivatives is used to predict the radical scavenging activity of T, V, and H. The radical scavenging activity of the oils is experimentally determined with DPPH (1,1-diphenyl-2-picrylhydrazyl) via IC50 values.
9p nguaconbaynhay10 20-02-2021 12 2 Download
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Antidepressant, Phenothiazine, QSAR, Antidepressants are the drugs used to treat depression thereby elevates mood and modifies the behavior. The main aims in the development of new antidepressants were greater efficacy, absence of side effects, lack of toxicity in over dose and earlier onset of action. In this study, a series of novel substituted phenothiazine was synthesized and evaluated for antidepressant activity by using or forced swim test (FST). Our synthetic route started from substituted aniline which was reacted with cyclohexanone.
8p nguaconbaynhay6 24-06-2020 10 0 Download
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This paper aims to study temperature-dependent quantitative structure activity relationship (QSAR) models of supercritical water oxidation (SCWO) process which were developed based on Arrhenius equation between oxidation reaction rate and temperature.
8p vijiraiya2711 27-05-2020 17 1 Download
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Quantitative structure–activity relationship (QSAR) was carried out to study a series of aminooxadiazoles as PIM1 inhibitors having pki ranging from 5.59 to 9.62 (ki in nM).
12p vijiraiya2711 27-05-2020 13 0 Download
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An alarming requirement for finding newer antidiabetic glitazones as agonists to PPARγ are on its utmost need from past few years as the side effects associated with the available drug therapy is dreadful.
21p vijiraiya2711 27-05-2020 9 1 Download
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Quantitative structure activity relationship was carried out to study a series of PIM1 and PIM2 inhibitors. The present study was performed on twenty-fve substituted 5-(1H-indol-5-yl)-1,3,4-thiadiazols as PIM1 and PIM2 inhibitors having pIC50 ranging from 5.55 to 9 µM and from 4.66 to 8.22 µM, respectively, using genetic function algorithm for variable selection and multiple linear regression analysis (MLR) to establish unambiguous and simple QSAR models based on topological molecular descriptors.
10p vijiraiya2711 27-05-2020 12 1 Download
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Quantitative structure-activity relationship and molecular docking studies were carried out on a series of quinazolinonyl analogues as anticonvulsant inhibitors. Density Functional Theory (DFT) quantum chemical calculation method was used to find the optimized geometry of the anticonvulsants inhibitors. Four types of molecular descriptors were used to derive a quantitative relation between anticonvulsant activity and structural properties. The relevant molecular descriptors were selected by Genetic Function Algorithm (GFA).
11p kequaidan1 16-11-2019 16 1 Download
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A quantitative structure–activity relationship (QSAR) study was carried out on 112 anticancer compounds to develop a robust model for the prediction of anti-leukemia activity (pGI50) against MOLT-4 and P388 leukemia cell lines. The Genetic algorithm (GA) and multiple linear regression analysis (MLRA) were used to select the descriptors and to generate the correlation models that relate the structural features to the biological activities. The final equations consist of 15 and 10 molecular descriptors calculated using the paDEL molecular descriptor software.
15p kequaidan1 16-11-2019 13 1 Download
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The prevalence of degenerative diseases in recent time has triggered extensive research on their control. This condition could be prevented if the body has an efficient antioxidant mechanism to scavenge the free radicals which are their main causes. Curcumin and its derivatives are widely employed as antioxidants. The free radical scavenging activities of curcumin and its derivatives have been explored in this research by the application of quantitative structure activity relationship (QSAR).
8p trinhthamhodang1 14-11-2019 37 2 Download
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In the paper, we first point out that Theorems 1, 2, and 4 are incorrect and in this short note we present the correct inequalities for Randic and GA indices. In the same paper, we provide the equality cases for Theorems 3, 5, and 6.
6p danhdanh27 07-01-2019 14 2 Download
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This chapter presents the principles of relational database design. Undergraduates frequently find this chapter difficult. It is acceptable to cover only Sections 7.1, 7.2 and 7.4 for classes that find the material particularly difficult. However, a careful study of data dependencies and normalization is a good way to introduce students to the formal aspects of relational database theory. There are many ways of stating the definitions of the normal forms. We have cho- sen a style which we think is the easiest to present and which most clearly conveys the intuition of the normal forms....
70p nhacsihuytuan 13-04-2013 59 3 Download