Quantitative Structure-Activity Relationship
BINDING EFFICACY AND ELUCIDATION OF QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP OF ACETANILIDE AND ITS DERIVATIVES WITH BOVINE SERUM ALBUMIN AND THEIR INHIBITION AGAINST COX1
... complex relationship between the molecules and their properties occur in their physicochemical and biomolecular properties as well as in material behavior, in biochemical methods such as molecular docking and ...
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Computational modeling studies on anti HIV 1 non nucleoside reverse transcriptase inhibition by dihydroalkoxybenzyloxopyrimidines analogues: an electrotopological atomistic approach
... in quantitative structure-activity relationship (QSAR) studies, such as multiple linear regression (MLR), [37] partial least squares (PLS), [37] artificial neural networks (ANN) ...
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Hyaluronidase Inhibitory Activity of Pentacylic Triterpenoids from Prismatomeris tetrandra (Roxb ) K Schum: Isolation, Synthesis and QSAR Study
... via structure modification of ursolic acid 1 or commercially ...inhibitory activity of these compounds on the hyaluronidase enzyme was ...A quantitative structure activity ...
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QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES OF SULFADIAZINE SALICYLALDEHYDE SCHIFF BASE AS AN ANTI MYCOBACTERIAL AGENTS
... ABSTRACT: Quantitative structure activity relationship is among the most widely used computational technology for analogue-based drug ...anti-mycobacterial activity from recently ...
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Quantitative Structure Activity Relationship Analysis of Selected Chalcone Derivatives as Mycobacterium tuberculosis Inhibitors
... anti-tuberculosis activity by chalcone derivatives of 1,3-diphenylprop-2-ene-1-one, quantitative structure activity relationship (QSAR) was performed using genetic function ...
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METAPHORICAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (2D & 3D QSAR) ANALYSIS OF TYLOPHORINE DERIVATIVES AS EFFICACIOUS IN ANTIMALARIAL DRUG DESIGN
... antimalarial activity of these derivatives is yet ...inhibitory activity to Plasmodium kinases while experimental assessments of inhibitory activity of these compounds are time-consuming and ...
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Topological and Quantum chemical descriptors based Comparative Quantitative Structure Activity Relationship of benzothiazole derivatives
... The study has shown that the best QSAR (PAQ1) is constructed from quantum chemical properties: heat of formation, molecular weight, total energy and LUMO energy. Results emanated from this study show that these ...
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3D QSAR STUDIES ON THIAZOLIDINONE DERIVATIVES AS POTENTIAL EPIDERMAL GROWTH FACTOR RECEPTOR INHIBITORS
... The Quantitative Structure Activity Relationship (QSAR) technique belongs to the paradigm of rational drug ...statistical relationship between the properties of amolecule ...
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3D QSAR OF N SUBSTITUTED IMIDAZOLES AS ANTIFUNGAL AGENTS
... crystal structure of Candida albican cytochrome P450 dependent 14-α-demethylase (CA-CYP51), the rational design of new antifungals has been carried out using various methods such as homology modeling, [6] ...
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Validation of quantitative structure activity relationship (QSAR) model for photosensitizer activity prediction
... compounds in the external test set. Some of the compounds, such as 2, 4, 5, 6, and 9 are confirmed active photosensitizers; while others such as compounds 8 and 15 showed good activities in the QSAR model but did not ...
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IDENTIFICATION OF NEW HIV 1 PROTEASE INHIBITORS BY MULTIPLE LINEAR REGRESSION (MLR) AND PHYSICO CHEMICAL DESCRIPTORS
... a structure – activity ...a structure algebraically, using partial order and ranking based on selected standards of course, graph theoretical descriptors also yield structure property or ...
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Quantitative structure activity relationship of molecules constituent of different essential oils with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium bovis
... antimicrobial activity, and also lower cytotoxic ...increased activity in carvacrol as compared to ...bial activity of the resulting compound against ...the activity is lost ...spatial ...
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Synthesis and Quantitative Structure–Activity Relationship of Imidazotetrazine Prodrugs with Activity Independent of O6 Methylguanine DNA methyltransferase, DNA Mismatch Repair and p53
... showed activity greater than temozolomide irrespective of the MGMT status of the cells (white bars and grey bars) showing that MMR-dependent toxicity and MGMT-mediated resistance are now only minor determinants of ...
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Modeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property Evaluation by Class Variables)
... In this model, in addition to the positive coefficients of the aforementioned four parameters, the fifth parameter namely BO5[O-Br] also has positive coefficient. It means that in addition to presence of Oxygen Maximum ...
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Using Multiple Linear Regression and Artificial Neural Network Techniques for Predicting CCR5 Binding Affinity of Substituted 1 (3, 3 Diphenylpropyl) Piperidinyl Amides and Ureas
... Since a high-correlation coefficient only indicates how well the equations fit the data, cross-validation procedure [13] was carried out in order to explore the reliability of the proposed models. In this aspect, the ...
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The relationship between capital structure and ownership structure
... Results are also in the favour of the paper, as there is positive relationship of dividends with the standards and tools of organization for the capital structures and investments. To map out a standard for ...
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Quantitative Structure Activity Relationship (QSAR) study on Transport and Extraction of Ions Using Biologically Significant Anthraquinone Derived Ionophores
... W is the first and the foremost index accounting for size, shape and side arms in the molecular structure of the ionophores used. The regression expression with positive coefficient of W indicates that size, shape ...
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QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING ANALYSIS OF CHOLESTEROL INHIBITORS AGAINST NIEMANN PICK C2 TARGET GENE (NPC2)
... The NPC2 gene sequence was collected from protein databases (http://www.ncbi.nlm.nih. gov/ entrez/), which has 151 amino acids and 16570 Da. So the target NPC2 gene protein sequence was BLAST for PDB sequence collection. ...
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Quantitative structure property relationship (QSPR) model for predicting acidities of ketones
... group in 22 generates a stronger induced electron with- drawing effect on the enolate ion than the para-chloro group in 21 does, and hence 22 is more acidic than 21. The steric effect reflected by Hmin is exemplified by ...
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Quantitative Structure and Activity Relationship Modeling Study of Corrosion Inhibitors: Genetic Function Approximation and Molecular Dynamics Simulation Methods
... DMol 3 is a density functional theory (DFT) quantum mechanical code that enables users to study problems in different environments include,gas phase, solvent, surface, and solid. Owing to its unique approach to ...
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