Rational Design of Threo as Well Erythro Noscapines, an Anticancer Drug: A Molecular Docking and Molecular Dynamic Approach

Noscapine (narcotine) is an opium alkaloid, isolated from Papaver somniferum L. Noscapine is being used in clinical trials for curing cancer. Till date researchers mainly discussed the erythro form of noscapine but in the present work the authors have discussed the erythro as well as threo form of noscapine. In the present work, library of 11 derivatives of noscapine from each of threoand erythroisomer was created and virtually screened for their chemotherapeutic efficacy on Tyrosine Kinase Domain from Epidermal Growth Factor Receptor (PDB-1M14). The interaction between Tyrosine Kinase Domain of Epidermal Growth Factor Receptor and noscapines was studied by means of docking based on lowest binding energy and top pharma score and Molecular Dynamic (MD) simulation. It was found erythro form aminonoscapine (13) have higher binding affinity against the Tyrosine Kinase Domain and further, MD simulation was performed. Compound 13 showed acceptable hydrophobicity and solubility value. Further, threo form of nitronoscapine (11) also showed good interaction based on docking, simulation and comes out to be acceptable like a drug based on hydrophobicity and solubility value. Rational Design of Threo as Well Erythro Noscapines, an Anticancer Drug: A Molecular Docking and Molecular Dynamic Approach Vijay Kumar Vishvakarma1 Prashant Singh1,* Kamlesh Kumari2 and Ramesh Chandra1 1Department of Chemistry, A.R.S.D. College, University of Delhi, Delhi, India 2Department of Zoology, DDU College, University of Delhi, Delhi, India *Corresponding author: Singh P, Department of Chemistry, A.R.S.D. College, University of Delhi, New Delhi110021, India, Tel: +91-11-24113436; Fax: +91-1124113436; E-mail: [email protected] Received: September 28, 2017; Accepted: October 11, 2017; Published October 18, 2017 Citation: Vishvakarma VK, Singh P, Kumari K, Chandra R (2017) Rational Design of Threo as Well Erythro Noscapines, an Anticancer Drug: A Molecular Docking and Molecular Dynamic Approach. Biochem Pharmacol (Los Angel) 6: 229. doi: 10.4172/2167-0501.1000229 Copyright: © 2017 Vishvakarma VK, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.