In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO
Halogenated organic compounds are found as waste in the biosphere and can cause numerous dilemmas because of their toxicity and persistence in the environment. They play a major role in the quality of life of both, human beings and other living organ-isms. Degradation of these compounds by microorga...
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my.utm.1026022023-09-09T01:51:26Z http://eprints.utm.my/id/eprint/102602/ In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO Zakary, Sefatullah Mashal, Hamida Osmani, Abdul Rahman Oyewusi, Habeebat Adekilekun Huyop, Fahrul Nasim, MuzhganMohammad Q Science (General) Halogenated organic compounds are found as waste in the biosphere and can cause numerous dilemmas because of their toxicity and persistence in the environment. They play a major role in the quality of life of both, human beings and other living organ-isms. Degradation of these compounds by microorganisms is significant to reduce re-calcitrant and cost. Thus, in the current study, an in-silico approach was used for ho-mology modelling and docking assessment of a newly identified DehLt4, type II dehalogenase to predict its ability to degrade selected haloalkanoic acids and haloace-tates. The study aimed to establish the catalytic tendencies of the enzyme to optimally degrade the selected halogenated haloacids. The refined modelled structure of DehLt4 using GROMACS 5.1.2 software revealed satisfactory scores of ERRAT (94.73%), Verify3D (90.83%) and PROCHECK (99.05 %) assessments. Active site prediction by blind docking and multiple sequence alignment indicated the catalytic triads for DehLt4 were Asp9-Lys149-Asn175. Both L-2-chloropropionic acid (L-2-CP) and tri-chloroacetate (TCA) docked with DehLt4 exhibited binding energy of-3.9 kcal/mol. However, the binding energy for D-2-chloropropionic acid (D-2-CP) and monochlo-roacetate (MCA) was-3.8 kcal/mol and-3.1 kcal/mol, respectively. Thus, the findings of the study successfully identified the catalytic important residues of DehLt4 for pos-sible pollutant degradation. The in-silico study as such has a good potential for characterization of newly identified dehalogenases based on basic molecular structure and functions analysis. Brawijaya University 2022-05-17 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/102602/1/FahrulHuyop2022_InSilicoMolecularCharacterizationofaPutativeHaloacid.pdf Zakary, Sefatullah and Mashal, Hamida and Osmani, Abdul Rahman and Oyewusi, Habeebat Adekilekun and Huyop, Fahrul and Nasim, MuzhganMohammad (2022) In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO. Journal of Tropical Life Science, 12 (2). pp. 241-252. ISSN 2087-5517 http://dx.doi.org/10.11594/jtls.12.02.10 DOI:10.11594/jtls.12.02.10 |
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Q Science (General) Zakary, Sefatullah Mashal, Hamida Osmani, Abdul Rahman Oyewusi, Habeebat Adekilekun Huyop, Fahrul Nasim, MuzhganMohammad In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO |
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Halogenated organic compounds are found as waste in the biosphere and can cause numerous dilemmas because of their toxicity and persistence in the environment. They play a major role in the quality of life of both, human beings and other living organ-isms. Degradation of these compounds by microorganisms is significant to reduce re-calcitrant and cost. Thus, in the current study, an in-silico approach was used for ho-mology modelling and docking assessment of a newly identified DehLt4, type II dehalogenase to predict its ability to degrade selected haloalkanoic acids and haloace-tates. The study aimed to establish the catalytic tendencies of the enzyme to optimally degrade the selected halogenated haloacids. The refined modelled structure of DehLt4 using GROMACS 5.1.2 software revealed satisfactory scores of ERRAT (94.73%), Verify3D (90.83%) and PROCHECK (99.05 %) assessments. Active site prediction by blind docking and multiple sequence alignment indicated the catalytic triads for DehLt4 were Asp9-Lys149-Asn175. Both L-2-chloropropionic acid (L-2-CP) and tri-chloroacetate (TCA) docked with DehLt4 exhibited binding energy of-3.9 kcal/mol. However, the binding energy for D-2-chloropropionic acid (D-2-CP) and monochlo-roacetate (MCA) was-3.8 kcal/mol and-3.1 kcal/mol, respectively. Thus, the findings of the study successfully identified the catalytic important residues of DehLt4 for pos-sible pollutant degradation. The in-silico study as such has a good potential for characterization of newly identified dehalogenases based on basic molecular structure and functions analysis. |
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Article |
author |
Zakary, Sefatullah Mashal, Hamida Osmani, Abdul Rahman Oyewusi, Habeebat Adekilekun Huyop, Fahrul Nasim, MuzhganMohammad |
author_facet |
Zakary, Sefatullah Mashal, Hamida Osmani, Abdul Rahman Oyewusi, Habeebat Adekilekun Huyop, Fahrul Nasim, MuzhganMohammad |
author_sort |
Zakary, Sefatullah |
title |
In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO |
title_short |
In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO |
title_full |
In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO |
title_fullStr |
In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO |
title_full_unstemmed |
In silico molecular characterization of a Putative Haloacid Dehalogenase Type II from genomic of mesorhizobium loti Strain TONO |
title_sort |
in silico molecular characterization of a putative haloacid dehalogenase type ii from genomic of mesorhizobium loti strain tono |
publisher |
Brawijaya University |
publishDate |
2022 |
url |
http://eprints.utm.my/id/eprint/102602/1/FahrulHuyop2022_InSilicoMolecularCharacterizationofaPutativeHaloacid.pdf http://eprints.utm.my/id/eprint/102602/ http://dx.doi.org/10.11594/jtls.12.02.10 |
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