Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations

• Shahid Ullah ,

  Roles Supervision, Visualization, Writing – original draft, Writing – review & editing

  * E-mail: drskbioch@gmail.com (SU); caoyueguang1969@hotmail.com (CY)

  Affiliation S-Khan Lab, Mardan, Khyber Pakhtunkhwa, Pakistan

  https://orcid.org/0000-0001-6694-5590

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• Farhan Ullah,

  Roles Software, Validation, Visualization

  Affiliation S-Khan Lab, Mardan, Khyber Pakhtunkhwa, Pakistan

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• Wajeeha Rahman,

  Roles Validation

  Affiliation S-Khan Lab, Mardan, Khyber Pakhtunkhwa, Pakistan

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• Anees Ullah,

  Roles Validation

  Affiliation S-Khan Lab, Mardan, Khyber Pakhtunkhwa, Pakistan

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• Sultan Haider,

  Roles Validation

  Affiliation S-Khan Lab, Mardan, Khyber Pakhtunkhwa, Pakistan

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• Cao Yueguang

  Roles Supervision, Validation, Visualization

  * E-mail: drskbioch@gmail.com (SU); caoyueguang1969@hotmail.com (CY)

  Affiliation Huazhong University of Science and Technology Union Shenzhen Hospital, Nanshan, Shenzhen, China

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