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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 5
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Research Articles

Molecular docking and molecular dynamics simulation of Bacillus thuringiensis dehalogenase against haloacids, haloacetates and chlorpyrifos

Habeebat Adekilekun Oyewusia Department of Biosciences, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia;b Enzyme Technology and Green Synthesis Research Group, Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia;c Department of Biochemistry, School of Science and Computer Studies, Federal Polytechnic Ado Ekiti, Ado Ekiti PMB, Ekiti State, Nigeria; ORCID Iconhttps://orcid.org/0000-0002-5144-407XView further author information
ORCID Icon,
Fahrul Huyopa Department of Biosciences, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia;b Enzyme Technology and Green Synthesis Research Group, Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, MalaysiaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-3978-4087View further author information
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Roswanira Abdul Wahabb Enzyme Technology and Green Synthesis Research Group, Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia;d Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, MalaysiaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-9982-6587View further author information
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Pages 1979-1994 | Received 23 Aug 2020, Accepted 04 Oct 2020, Published online: 23 Oct 2020

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Lianxiang Luo, Huiting Tan & Yinglin Liao. (2023) In silico analysis of marine natural product for protein arginine methyltransferase 5(PRMT5) inhibitors based on pharmacophore and molecular docking. Journal of Biomolecular Structure and Dynamics 41:22, pages 13180-13197.
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Habeebat Adekilekun Oyewusi, Kolajo Adedamola Akinyede, Roswanira Abdul Wahab, Evi Susanti, Syariffah Nuratiqah Syed Yaacob & Fahrul Huyop. (2023) Biological and molecular approaches of the degradation or decolorization potential of the hypersaline Lake Tuz Bacillus megaterium H2 isolate. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Batool Hazim Wahhab, Habeebat Adekilekun Oyewusi, Roswanira Abdul Wahab, Mohammad Hakim Mohammad Hood, Azzmer Azzar Abdul Hamid, Marwan Salih Al-Nimer, Mohamed Faraj Edbeib, Yilmaz Kaya & Fahrul Huyop. (2023) Comparative modeling and enzymatic affinity of novel haloacid dehalogenase from Bacillus megaterium strain BHS1 isolated from alkaline Blue Lake in Turkey. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Khor Tze Lin, Naji Arafat Mahat, Aida Rasyidah Azman, Roswanira Abdul Wahab, Habeebat Adekilekun Oyewusi & Azzmer Azzar Abdul Hamid. (2023) Interaction of the nanobio-based reagent with sodium fluorescein and lipids via bioinformatics for forensic fingerprint visualisations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-8.
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Habeebat Adekilekun Oyewusi, Kolajo Adedamola Akinyede, Roswanira Abdul Wahab & Fahrul Huyop. (2023) In silico analysis of a putative dehalogenase from the genome of halophilic bacterium Halomonas smyrnensis AAD6T. Journal of Biomolecular Structure and Dynamics 41:1, pages 319-335.
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Habeebat Adekilekun Oyewusi, Fahrul Huyop, Roswanira Abdul Wahab & Azzmer Azzar Abdul Hamid. (2022) In silico assessment of dehalogenase from Bacillus thuringiensis H2 in relation to its salinity-stability and pollutants degradation. Journal of Biomolecular Structure and Dynamics 40:19, pages 9332-9346.
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Articles from other publishers (7)

Pankaj Bhatt, Kalpana Bhatt, Wen-Juan Chen, Yaohua Huang, Ying Xiao, Siyi Wu, Qiqi Lei, Jianfeng Zhong, Xixian Zhu & Shaohua Chen. (2023) Bioremediation potential of laccase for catalysis of glyphosate, isoproturon, lignin, and parathion: Molecular docking, dynamics, and simulation. Journal of Hazardous Materials 443, pages 130319.
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Que-Huong Tran, Quoc-Thai Nguyen, Thi-Thuy Nga Tran, Thanh-Dao Tran, Minh-Tri Le, Dieu-Thuong Thi Trinh, Van-Thanh Tran, Viet-Hung Tran & Khac-Minh Thai. (2022) Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation. Molecular Diversity.
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Farzaneh Samandar, Zeinab Amiri Tehranizadeh, Mohammad Reza Saberi & Jamshidkhan Chamani. (2022) CB1 as a novel target for Ginkgo biloba’s terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN). Journal of Molecular Modeling 28:9.
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Lianxiang Luo, Tongyu Zheng, Qu Wang, Yingling Liao, Xiaoqi Zheng, Ai Zhong, Zunnan Huang & Hui Luo. (2022) Virtual Screening Based on Machine Learning Explores Mangrove Natural Products as KRASG12C Inhibitors. Pharmaceuticals 15:5, pages 584.
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Fatana Lameh, Abdul Qadeer Baseer & Abubakar Garba Ashiru. (2021) Retracted: Comparative molecular docking and molecular‐dynamic simulation of wild‐type‐ and mutant carboxylesterase with BTA‐hydrolase for enhanced binding to plastic. Engineering in Life Sciences 22:1, pages 13-29.
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Kolajo Adedamola Akinyede, Habeebat Adekilekun Oyewusi, Gail Denise Hughes, Okobi Eko Ekpo & Oluwafemi Omoniyi Oguntibeju. (2021) In Vitro Evaluation of the Anti-Diabetic Potential of Aqueous Acetone Helichrysum petiolare Extract (AAHPE) with Molecular Docking Relevance in Diabetes Mellitus. Molecules 27:1, pages 155.
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Habeebat Adekilekun Oyewusi, Roswanira Abdul Wahab & Fahrul Huyop. (2021) Whole genome strategies and bioremediation insight into dehalogenase-producing bacteria. Molecular Biology Reports 48:3, pages 2687-2701.
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