This study attempts to perceive the mode of binding of dithionitrobenzoic acid (DTNB), and its structurally related compounds on PDI enzyme. There have been studies with agents that inhibit PDI activity, but the exact mode of binding remains to be elucidated this might provide insights to develop new drugs to target PDI. In this scenario, inhibition of HIV-1 entry can be brought about by introducing agents that can block thiol-disulfide interchange reaction of cell surface PDI. PDI is capable of mediating thio-disulfide interchange reactions and could enable the reduction of gp120 disulfide bonds, which triggers the major conformational changes in gp120 and gp41 required for virus entry. In addition, a third cell-surface protein called protein disulfide isomerise (PDI) is found to play a major role in HIV-1 entry. Thus, it can be selected as the anti malaria drug candidateīackground: Entry of HIV-1 into human lymphoid requires activities of viral envelope glycoproteins gp120 and gp41, and two host-cell proteins, the primary receptor CD4 and a chemokine co-receptor. Drug Diocopeltine A was found as the best lowest binding energy with the value of -8.64 Kcal/mol. In the experiment, we used falcipain-2 as our target protein (2GHU.pdb) obtained from the protein data bank and docked with twenty different available anti malaria drugs in order to find the effective and efficient drugs. It shows the great impacts in the results obtained from the CMD simulation. The genetic algorithm (GA) approach in the autodock4.2 has been used to search for the potential candidate drug in the twenty drugs. In this paper, auto dock 4.2, well known docking simulation has been used to perform the experiment in specific disease called malaria. Since conducting the experiment in the laboratory considered as time consuming and costly, the scientists determined to use the computational techniques to simulate their experiments. Moreover, Genetic Algorithm facilities the researchers and scientists in molecular docking experiments. Currently, number of researchers are working in this filed to overcome the recent issues of docking by using genetic algorithm approach. With the rapid development in the amount of molecular biological structures, computational molecular docking (CMD) approaches become one of the crucial tools in rational drug design (RDD).
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