Title: An in silico approach to design a potential drug for Haemophilia A

Authors: Srishti Munjal; Gaurav Jaisawal; Navodit Goel; Udai Pratap Singh; Ajay Vishwakrma; Abhinav K. Srivastava

Addresses: Indian Biological Sciences and Research Institute, Second Floor, C-50, Sector-02, Noida – 201301, UP, India ' Amity Institute of Microbiology (AIMB), Amity University Uttar Pradesh, Sector-125, Noida – 201313, UP, India ' Amity Institute of Biotechnology Amity University Greater Noida Campus, Plot No 48A, Knowledge Park 3, Greater Noida (U.P.) 201308 India ' Amity Institute of Biotechnology (AIB), Amity University Uttar Pradesh, Sector-125, Noida – 201313, UP, India ' Indian Biological Sciences and Research Institute, Second Floor, C-50, Sector-02, Noida – 201301, UP, India ' Amity Institute of Biotechnology, Amity University Greater Noida Campus, Plot No 48A, Knowledge Park 3, Greater Noida, UP, 201308, India

Abstract: Haemophilia A has been known as a disease since the late 20th century but still no cure has been developed for it. Temporary treatments include new factor replacement therapies delaying the frequency of blood transfusions. In this study, a new prospective drug molecule was designed in silico. Thirteen target proteins were identified from protein databases and their structures observed. Cavities in the protein were determined using Swiss PDB Viewer. Twelve ligands and its isomers were prepared through Molinspiration. Docking between the ligands and target proteins was performed using Molegro Virtual Docker. Docking studies analysed the MolDock and Hydrogen bond score. The most appropriate values were obtained with protein 1SDD and ligand 1. Therefore, Ligand 1 can be proceeded with more studies and developed into a potential drug for Haemophilia A.

Keywords: Haemophilia A; X-linked disease; drug designing; Swiss PDB viewer; Molinspiration; Molegro Virtual Docker.

DOI: 10.1504/IJCBDD.2019.101055

International Journal of Computational Biology and Drug Design, 2019 Vol.12 No.3, pp.219 - 229

Received: 07 Dec 2017
Accepted: 15 May 2018
Published online: 23 Jul 2019 *

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