Computational Regression and Prediction Analysis on a Dataset of 52 Pyrrolo[2,3-b]Pyridines and Pyrimidines Rheumatoid Arthritis Inhibitors

作者: PVM Seravana Kumar , AY Babu , None

DOI: 10.17485/IJST/2017/V10I13/110743

关键词:

摘要: Objectives: To evaluate the dependency of physico-chemical properties a set BTK inhibitors on activity by linear regression analysis. Methods/Statistical Analysis: A multivariate analysis was implemented 52 Pyrrolo[2,3-b]pyridines and pyrimidines which are reported as Bruton's Tyrosine Kinase (BTK) to construct model using complete data in relationship between dependent variable independent estimated python based Leverages were calculated order exclude outlying from Findings: dataset variables few resulted F-test: 4.87, r value: 0.737 r2 value 0.543, respectively. The investigated for existence outliers 50 after excluding 4q 4zd improved 0.701 with better statistics. Further 44 compound training coefficients such r: 0.816 r2: 0.666, respectively applying 6 validation determines reliability significance. Application/Improvements: Application screen novel compounds decreased H-bond acceptors, logP KAlpha2 followed an increase KAlpha3 randic index would enhance inhibitory against BTK. 1. Introduction Rheumatoid Arthritis (RA) is autoimmune disease categorized auto antibody circulation plasma, inflammation synovial, destruction cartilage bone etc.1,2 belongs Tec kinase member family enzymes necessary activation B-cells.3 designated function found cells mediated BCR cell survival.4-6 Compounds inhibit known hinder B receptor signaling7, several currently clinical trials first inhibitor Ibrutinib approved treating mantle lymphoma. 8 Efforts medicinal chemistry, synthesis, crystallography has led discovery some non-covalent compounds. Several Pyrrolo[2,3-b]pyridines9, Pyrrolo[2,3-d]pyrimidines10, thieno[3,2-c]pyridin-4-amines11, phenylpyridin-2(1H)- ones12, Imidazo[1,5-a]quinoxalines13, Purine derivatives14, CarbazoleCarboxamides15, PyridazinoneAnalogs16, Diaminopyrimidines17, imidazo[1,5‑a]pyrazines18 reported. In this paper, study

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