2D QSAR APPROACH TO DEVELOP NEWER GENERATION SMALL MOLECULES ACTIVE AGAINST SMALL LUNG CANCER CELL LINE DMS 114
Supriyo Saha, Prinsa, Mrityunjoy Acharya
Sardar Bhagwan Singh Post Graduate Institute of Biomedical Sciences and Research. Balawala, Dehradun, India. Ved Life Savers (P) Limited, Dehradun. Rastriya Bal Suraksha Karyakam, Howrah, West Bengal, India.
Keywords: Small Lung Cancer, PADEL, Stepwise regression, FA-MLR, Golbraikh and Tropsha acceptable model, Euclidean and Mahalanobis Distance.
Abstract

Quantative Structure Activity Relationship analysis was performed using 38 small molecules without any particular scaffold worked against small lung cancer cell line DMS 114. The QSAR model was pIC50 = 32.72228(+/-9.85895) +0.16592(+/-0.11717) ALogP -0.00745(+/-0.00466) AMR -3.74232(+/-1.26299) Mi +0.3363(+/-0.03428) RDF110m. Statistical information for that equation was SEE :0.81811, r^2 :0.8621, r^2 adjusted :0.83584, F :32.82184 (DF :4, 21) which suggested that AlogP (Ghose-Crippen LogKo/w), RDF110m (Radial distribution function - 100 / weighted by relative mass) create positive response and AMR (Molar refractivity), Mi (Mean ionization potentials (scaled on carbon atom)) create negative response towards PIC50 value. Then the model was validated through Golbraikh and Tropsha acceptable model criteria's as Q^2:0.77691 Passed (Threshold value Q^2>0.5),r^2: 0.61064 Passed (Threshold value r^2>0.6, |r0^2-r'0^2|: 0.11623 Passed with Threshold value |r0^2-r'0^2|<0.3). As well as the greater q2 value was suggested the model sustainability. Applicabilty domain was identified by Euclidean and Mahalanobis Distance Method. All the points were merely overlapped with observed and predicted IC50 value. So the developed QSAR model will work as a great predictor of its activity with any chemical scaffold.

Article Information

Identifiers and Pagination:
Year:2015
Volume:7
First Page:112
Last Page:124
Publisher Id:19204159.7:3.2015
Article History:
Received:April 15, 2015
Accepted:May 22, 2015
Collection year:2015
First Published:July 1,2016


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Prof. Dr. Cornelia M. Keck (Philipps-Universität Marburg)
Marburg, Germany

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Welcome to the research group of Prof. Dr. Cornelia M. Keck in Marburg. Cornelia M. Keck is a pharmacist and obtained her PhD in 2006 from the Freie Universität (FU) in Berlin. In 2009 she was appointed as Adjunct Professor for Pharmaceutical and Nutritional Nanotechnology at the University Putra Malaysia (UPM) and in 2011 she obtained her Venia legendi (Habilitation) at the Freie Universität Berlin and was appointed as a Professor for Pharmacology and Pharmaceutics at the University of Applied Sciences Kaiserslautern. Since 2016 she is Professor of Pharmaceutics and Biopharmaceutics at the Philipps-Universität Marburg. Her field of research is the development and characterization of innovative nanocarriers for improved delivery of poorly soluble actives for healthcare and cosmetics. Prof. Keck is executive board member of the German Association of Nanotechnology (Deutscher Verband Nanotechnologie), Vize-chairman of the unit „Dermocosmetics“ at the German Society of Dermopharmacy, active member in many pharmaceutical societies and member of the BfR Committee for Cosmetics at the Federal Institute for Risk Assessment (BfR).

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