Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

• A. K. M. Moyeenul Huq ,

  Contributed equally to this work with: A. K. M. Moyeenul Huq, Miah Roney

  Roles Conceptualization, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft

  Affiliations Centre for Bio-Aromatic Research, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia, Department of Pharmacy, School of Medicine, University of Asia Pacific, Dhaka, Bangladesh

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• Miah Roney ,

  Contributed equally to this work with: A. K. M. Moyeenul Huq, Miah Roney

  Roles Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft

  Affiliations Centre for Bio-Aromatic Research, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia, Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia

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• Amit Dubey,

  Roles Formal analysis, Investigation, Resources, Software

  Affiliations Department of Pharmacology, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, India, Department of Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, Uttar Pradesh, India

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• Muhammad Hassan Nasir,

  Roles Formal analysis, Investigation, Resources, Software

  Affiliation Faculty of Medicine, University Sultan Zainal Abidin (UniSZA), Kuala Terengganu, Terengganu Darul Iman, Malaysia

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• Aisha Tufail,

  Roles Investigation, Validation

  Affiliation Department of Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, Uttar Pradesh, India

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• Mohd Fadhlizil Fasihi Mohd Aluwi,

  Roles Methodology, Resources, Software

  Affiliations Centre for Bio-Aromatic Research, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia, Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia

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• Wan Maznah Wan Ishak,

  Roles Project administration, Writing – review & editing

  Affiliation Faculty of Chemical and Processing Engineering Technology, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia

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• Md. Rabiul Islam ,

  Roles Project administration, Supervision, Writing – review & editing

  * E-mail: robi.ayaan@gmail.com (MRI); saifulnizam@ump.edu.my (SNT)

  Affiliation School of Pharmacy, BRAC University, Dhaka, Bangladesh

  https://orcid.org/0000-0003-2820-3144

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• Saiful Nizam Tajuddin

  Roles Funding acquisition, Supervision, Writing – review & editing

  * E-mail: robi.ayaan@gmail.com (MRI); saifulnizam@ump.edu.my (SNT)

  Affiliations Centre for Bio-Aromatic Research, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia, Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang Al Sultan Abdullah, Kuantan, Pahang Darul Makmur, Malaysia

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