Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation

• Iqra Ali ,

  Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: araufsiddiqi@comsats.edu.pk (ARS); iqraali857@gmail.com (IA)

  Affiliations Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, Pakistan, Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Islamabad, Pakistan

  https://orcid.org/0000-0001-7165-7307

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• Muhammad Nasir Iqbal,

  Roles Formal analysis

  Affiliation Department of Bioinformatics, The Islamia University of Bahawalpur, Bahawalpur, Pakistan

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• Muhammad Ibrahim,

  Roles Funding acquisition, Writing – review & editing

  Affiliation Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Islamabad, Pakistan

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• Ihtisham Ul Haq,

  Roles Funding acquisition, Resources

  Affiliations Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Gliwice, Poland, Joint Doctoral School, Silesian University of Technology, Gliwice, Poland, Programa de Pós-Graduação em Inovação Tecnológica, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil

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• Wadi B. Alonazi,

  Roles Funding acquisition, Writing – review & editing

  Affiliation Health Administration Department, College of Business Administration, King Saud University, Riyadh, Saudi Arabia

  https://orcid.org/0000-0002-3850-4437

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• Abdul Rauf Siddiqi

  Roles Resources, Supervision

  * E-mail: araufsiddiqi@comsats.edu.pk (ARS); iqraali857@gmail.com (IA)

  Affiliation Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, Pakistan

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