Literature DB >> 18619714

A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas.

Antreas Afantitis1, Georgia Melagraki, Haralambos Sarimveis, Olga Igglessi-Markopoulou, George Kollias.   

Abstract

A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting the inhibition of CXCR3 receptor. The model was produced by using the multiple linear regression (MLR) technique on a database that consists of 32 recently discovered 4-N-aryl-[1,4] diazepane ureas. The key conclusion of this study is that 3k, ChiInf8, ChiInf0, AtomCompTotal and ClogP affect significantly the inhibition of CXCR3 receptor by diazepane ureas. The selected physicochemical descriptors serve as a first guideline for the design of novel and potent antagonists of CXCR3.

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Year:  2008        PMID： 18619714     DOI： 10.1016/j.ejmech.2008.05.028

Source DB:  PubMed          Journal:  Eur J Med Chem        ISSN： 0223-5234            Impact factor:   6.514


  9 in total

Review 1.  Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM).

Authors:  Michael Fernandez; Julio Caballero; Leyden Fernandez; Akinori Sarai
Journal:  Mol Divers       Date:  2010-03-20       Impact factor: 2.943

2.  A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

Authors:  Antreas Afantitis; Georgia Melagraki; Haralambos Sarimveis; Panayiotis A Koutentis; Olga Igglessi-Markopoulou; George Kollias
Journal:  Mol Divers       Date:  2009-05-30       Impact factor: 2.943

3.  Exploration of 3,6-dihydroimidazo(4,5-d)pyrrolo(2,3-b)pyridin-2(1H)-one derivatives as JAK inhibitors using various in silico techniques.

Authors:  Radhakrishnan S Jisha; Lilly Aswathy; Vijay H Masand; Jayant M Gajbhiye; Indira G Shibi
Journal:  In Silico Pharmacol       Date:  2017-10-12

4.  QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations.

Authors:  A A Toropov; A P Toropova; E Benfenati; A Manganaro
Journal:  Mol Divers       Date:  2009-08-14       Impact factor: 2.943

5.  Structural investigations of T854A mutation in EGFR and identification of novel inhibitors using structure activity relationships.

Authors:  Sukriti Goyal; Salma Jamal; Asheesh Shanker; Abhinav Grover
Journal:  BMC Genomics       Date:  2015-05-26       Impact factor: 3.969

6.  Molecular modeling and lead design of substituted zanamivir derivatives as potent anti-influenza drugs.

Authors:  Dhwani Dholakia; Sukriti Goyal; Salma Jamal; Aditi Singh; Asmita Das; Abhinav Grover
Journal:  BMC Bioinformatics       Date:  2016-12-22       Impact factor: 3.169

7.  Novel group-based QSAR and combinatorial design of CK-1δ inhibitors as neuroprotective agents.

Authors:  Kopal Joshi; Sukriti Goyal; Sonam Grover; Salma Jamal; Aditi Singh; Pawan Dhar; Abhinav Grover
Journal:  BMC Bioinformatics       Date:  2016-12-22       Impact factor: 3.169

8.  QSAR models for CXCR2 receptor antagonists based on the genetic algorithm for data preprocessing prior to application of the PLS linear regression method and design of the new compounds using in silico virtual screening.

Authors:  Tahereh Asadollahi; Shayessteh Dadfarnia; Ali Mohammad Haji Shabani; Jahan B Ghasemi; Maryam Sarkhosh
Journal:  Molecules       Date:  2011-02-25       Impact factor: 4.411

9.  Development of dual inhibitors against Alzheimer's disease using fragment-based QSAR and molecular docking.

Authors:  Manisha Goyal; Jaspreet Kaur Dhanjal; Sukriti Goyal; Chetna Tyagi; Rabia Hamid; Abhinav Grover
Journal:  Biomed Res Int       Date:  2014-06-12       Impact factor: 3.411
  9 in total

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