Identification of potential cruzain inhibitors using de novo design, molecular docking and dynamics simulations studies

J Biomol Struct Dyn. 2020 Aug;38(13):4005-4015. doi: 10.1080/07391102.2019.1664334. Epub 2019 Sep 13.

¹ Department of Chemical Technology, University of Calcutta, Kolkata, India.
² Department of Bioinformatics, Rajiv Gandhi Institute of IT and Biotechnology, Bharati Vidyapeeth Deemed University, Pune, India.
³ School of Pharmacy, University of East Anglia, Norwich, UK.
⁴ Division of Pharmacy and Optometry, School of Health Sciences, Faculty of Biology, Medicine and Health, University of Manchester, Manchester, UK.
⁵ School of Health Sciences, University of Kwazulu-Natal, Durban, South Africa.
⁶ Department of Chemical Pathology, Faculty of Health Sciences, University of Pretoria and National Health Laboratory Service Tshwane Academic Division, Pretoria, South Africa.

Abstract

Communicated by Ramaswamy H. Sarma.