In silico explorations of bacterial mercuric reductase as an ecofriendly bioremediator for noxious mercuric intoxications
Muhammad Naveeda, Muhammad Aqib Shabbira, Tariq A. Azizb, Ayesha Saleema, Rida Naveeda, Ayaz Ali Khanc, Taqweem Ul Haqc, Metab Alharbid, Abdulrahman Alshammarid, Abdullah F. Alasmarid
- aDepartment of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore 54590, Pakistan
- bDepartment of Agriculture, University of Ioannina Arta, 47100 Greece
- cDepartment of Biotechnology University of Malakand Chakdara, 18800 Pakistan
- dDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
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Abstract
Mercury is a major pollutant in the environment due to its high concentration in the soil. In this study, a mercuric reductase was extracted from Pseudomonas aeruginosa. The sequence of the enzyme was retrieved from the literature and structural homologs were identified. The protein bonded with Mercuric compounds and their interaction was briefly studied. Autodock Vina was used to perform a molecular docking with the target protein. Results showed that the sequence consists of most of the random coil 44.74% followed by α-helix and B-turns. Moreover, the protein was predicted to have a FAD/NAD(P)-binding domain. The virulence factor prediction using different approaches of Virulentpred and VICMpred suggested that P00392 is non-toxic. Next, the mutational analyses were performed to predict the active site residues in the resulting models and to determine mutants. The results show that the enzyme is involved in the bioremediation of mercury by using in-silico techniques. Finally, molecular docking studies were conducted on the best-selected model to find the active site residues and to generate a pattern of interaction to understand the mode of action of the substrate and its catalytic activity which refers to the binding with mercury.
TL;DRThe results show that the enzyme extracted from Pseudomonas aeruginosa is involved in the bioremediation of mercury by using in-silico techniques. (Semantic Scholar)