Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

Akaninyene D. Udoikonoa Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;b Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria

Ernest C. Agwambaa Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;c Department of Chemical Sciences, Clifford University Owerrinta, Nigeria

Hitler Louisa Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;b Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, NigeriaCorrespondence[email protected]

Innocent Benjamina Computational and Bio-Simulation Research Group, University of Calabar, Calabar, NigeriaCorrespondence[email protected]

Iqrar Ahmadd Department of Biological Sciences, Covenant University, Ota, Nigeria

https://orcid.org/0000-0002-7697-9572

Emmanuel U. Ejiofora Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;c Department of Chemical Sciences, Clifford University Owerrinta, Nigeria

https://orcid.org/0000-0001-8919-0477

Eze F. Ahuekwea Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;d Department of Biological Sciences, Covenant University, Ota, Nigeria

Kelechi Chukwuemekaa Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;c Department of Chemical Sciences, Clifford University Owerrinta, Nigeria

Adedapo S. Adeyinkae Research Centre for Synthesis and Catalysis, Department of Chemical Sciences, University of Johannesburg, Johannesburg, South Africa

Harun M. Pateld Department of Biological Sciences, Covenant University, Ota, Nigeria;f Division of Computer-Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, India

https://orcid.org/0000-0003-0920-1266

Amanda-Lee Manicumg Department of Chemistry, Tshwane University of Technology, Pretoria, South Africa

Moses Edimh Cross River State University of Technology, Calabar, Nigeria

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Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

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Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

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