Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

• Stève-Jonathan Koyambo-Konzapa ,

  Roles Conceptualization, Methodology, Project administration, Resources, Software, Supervision, Writing – review & editing

  * E-mail: koyamboj@yahoo.fr (S-JK-K); m.ibrahim@compchem.net (MAAI)

  Affiliation Laboratoire Matière, Energie et Rayonnement (LAMER), Université de Bangui, Bangui, République Centrafricaine

  https://orcid.org/0000-0003-1781-0192

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• Berthelot S. D. Ramlina Vamhindi,

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

  Affiliation Departement of Physics, Faculty of Science, University of Maroua, Maroua, Cameroon

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• Bekzod Khudaykulov,

  Roles Investigation, Methodology, Project administration, Writing – review & editing

  Affiliation Department of Optics and Spectroscopy, Samarkand State University, 15 University Blvd., Samarkand, Uzbekistan

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• Peter A. Sidhom,

  Roles Methodology, Writing – review & editing

  Affiliation Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, Gharbia Governorate, Egypt

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• Shahzeb Khan,

  Roles Investigation, Methodology, Writing – review & editing

  Affiliation Centre for Pharmaceutical Engineering Science, Faculty of Life Science, School of Pharmacy and Medical Sciences, University of Bradford, Bradford, United Kingdom

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• Ashraf M. M. Abdelbacki,

  Roles Resources, Writing – review & editing

  Affiliation Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia

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• Alaa H. M. Abdelrahman,

  Roles Investigation, Methodology, Writing – review & editing

  Affiliation Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt

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• Mahmoud A. A. Ibrahim

  Roles Conceptualization, Methodology, Project administration, Resources, Software, Supervision, Writing – review & editing

  * E-mail: koyamboj@yahoo.fr (S-JK-K); m.ibrahim@compchem.net (MAAI)

  Affiliations Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, Egypt, Department of Engineering, College of Engineering and Technology, University of Technology and Applied Sciences, Nizwa, Muscat, Sultanate of Oman, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa

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