Computationally designed novel drug for the regulation of protein expression levels of BCL-2 family Online publication date: Sun, 14-Aug-2016
by Iftikhar Aslam Tayubi; Sayane Shome; Hamza A.S. Abujabal
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 9, No. 3, 2016
Abstract: One of the key regulatory proteins in apoptosis, B-Cell Lymphoma 2 and its family exhibit irregular levels in autistic cerebellum. The objective of this research study is to formulate a drug which aids in regulation of the protein expression levels of B-cell CLL/lymphoma 2 (BCL-2) family. A novel drug was designed with Navitoclax and BAX Channel inhibitor as primary components. The novel drug displayed satisfactory binding properties with the regulatory proteins. The novel drug displayed non-carcinogenic and nonmutagenic properties when tested with TOPKAT pipeline. Computational analysis suggested some symptoms of mild irritancy and predicted drug as not readily aerobic biodegradable. The entire set of calculated absorption, distribution, metabolism, excretion and toxicity (ADMET) and the pharmacological properties of the drug suggest it can be tested for experimental studies as a candidate drug.
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