Search for: drug-activity
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    Navigating drug-like chemical space of anticancer molecules using genetic algorithms and counterpropagation artificial neural networks

    , Article Molecular Informatics ; Volume 31, Issue 1 , JAN , 2012 , Pages 63-74 ; 18681743 (ISSN) Jalali Heravi, M ; Mani Varnosfaderani, A ; Sharif University of Technology
    A total of 6289 drug-like anticancer molecules were collected from Binding database and were analyzed by using the classification techniques. The collected molecules were encoded to a diverse set of descriptors, spanning different physical and chemical properties of the molecules. A combination of genetic algorithms and counterpropagation artificial neural networks was used for navigating the generated drug-like chemical space and selecting the most relevant molecular descriptors. The proposed method was used for the classification of the molecules according to their therapeutic targets and activities. The selected molecular descriptors in this work define discrete areas in chemical space,... 

    QSAR study of heparanase inhibitors activity using artificial neural networks and Levenberg-Marquardt algorithm

    , Article European Journal of Medicinal Chemistry ; Volume 43, Issue 3 , 2008 , Pages 548-556 ; 02235234 (ISSN) Jalali Heravi, M ; Asadollahi Baboli, M ; Shahbazikhah, P ; Sharif University of Technology
    A linear and non-linear quantitative structure-activity relationship (QSAR) study is presented for modeling and predicting heparanase inhibitors' activity. A data set that consisted of 92 derivatives of 2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid, furanyl-1,3-thiazol-2-yl and benzoxazol-5-yl acetic acids is used in this study. Among a large number of descriptors, four parameters classified as physico-chemical, topological and electronic indices are chosen using stepwise multiple regression technique. The artificial neural networks (ANNs) model shows superiority over the multiple linear regressions (MLR) by accounting 87.9% of the variances of antiviral potency of the heparanase... 

    Application of genetic algorithm-kernel partial least square as a novel nonlinear feature selection method: Activity of carbonic anhydrase II inhibitors

    , Article European Journal of Medicinal Chemistry ; Volume 42, Issue 5 , 2007 , Pages 649-659 ; 02235234 (ISSN) Jalali Heravi, M ; Kyani, A ; Sharif University of Technology
    This paper introduces the genetic algorithm-kernel partial least square (GA-KPLS), as a novel nonlinear feature selection method. This technique combines genetic algorithms (GAs) as powerful optimization methods with KPLS as a robust nonlinear statistical method for variable selection. This feature selection method is combined with artificial neural network to develop a nonlinear QSAR model for predicting activities of a series of substituted aromatic sulfonamides as carbonic anhydrase II (CA II) inhibitors. Eight simple one- and two-dimensional descriptors were selected by GA-KPLS and considered as inputs for developing artificial neural networks (ANNs). These parameters represent the role... 

    QSAR modeling of 1-(3,3-diphenylpropyl)-piperidinyl amides as CCR5 modulators using multivariate adaptive regression spline and bayesian regularized genetic neural networks

    , Article QSAR and Combinatorial Science ; Volume 28, Issue 9 , 2009 , Pages 946-958 ; 1611020X (ISSN) Jalali Heravi, M ; Mani Varnosfaderani, A ; Sharif University of Technology
    This study deals with developing a quantitative structure-activity relationship (QSAR) model for describing and predicting the inhibition activity of 1-(3,3-diphenylpropyl)-piperidinyl derivatives as CCR5 modulators. Applying the multiple linear regressions (MLR) and its inability in predicting the inhibition behavior showed that the interaction has no linear characteristics. To assess the nonlinear characteristics of the inhibition activity artificial neural networks (ANN) was used for data modeling. In order to select the variables needed for developing ANNs, three variable selection algorithms were used: Stepwise-MLR, genetic algorithm-partial least squares (GA-PLS), and Bayesian... 

    New proline, alanine, serine repeat sequence for pharmacokinetic enhancement of anti-vegf single-domain antibody

    , Article Journal of Pharmacology and Experimental Therapeutics ; Volume 375, Issue 1 , July , 2020 , Pages 69-75 Khodabakhsh, F ; Salimian, M ; Mehdizadeh, A ; Khosravy, M. S ; Vafabakhsh, A ; Karami, E ; Cohan, R. A ; Sharif University of Technology
    American Society for Pharmacology and Experimental Therapy  2020
    Therapeutic fragmented antibodies show a poor pharmacokinetic profile that leads to frequent high-dose administration. In the current study, for the first time, a novel proline, alanine, serine (PAS) repeat sequence called PAS#208 was designed to extend the plasma half-life of a nanosized anti-vascular endothelial growth factor-A single-domain antibody. Polyacrylamide gel electrophoresis, circular dichroism, dynamic light scattering, and electrophoretic light scattering were used to assess the physicochemical properties of the newly designed PAS sequence. The effect of PAS#208 on the biologic activity of a single-domain antibody was studied using an in vitro proliferation assay. The... 

    Challenges and future prospects for the delivery of biologics: oral mucosal, pulmonary, and transdermal routes

    , Article AAPS Journal ; Volume 19, Issue 3 , 2017 , Pages 652-668 ; 15507416 (ISSN) Morales, J. O ; Fathe, K. R ; Brunaugh, A ; Ferrati, S ; Li, S ; Montenegro Nicolini, M ; Mousavikhamene, Z ; McConville, J. T ; Prausnitz, M. R ; Smyth, H. D. C ; Sharif University of Technology
    Springer New York LLC  2017
    Biologic products are large molecules such as proteins, peptides, nucleic acids, etc., which have already produced many new drugs for clinical use in the last decades. Due to the inherent challenges faced by biologics after oral administration (e.g., acidic stomach pH, digestive enzymes, and limited permeation through the gastrointestinal tract), several alternative routes of administration have been investigated to enable sufficient drug absorption into systemic circulation. This review describes the buccal, sublingual, pulmonary, and transdermal routes of administration for biologics with relevant details of the respective barriers. While all these routes avoid transit through the...