In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

• Neha Sharma ,

  Contributed equally to this work with: Neha Sharma, Abhijit Debnath

  Roles Conceptualization, Data curation, Formal analysis

  Affiliation Noida Institute of Engineering and Technology (Pharmacy Institute), Uttar Pradesh, India

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• Abhijit Debnath ,

  Contributed equally to this work with: Neha Sharma, Abhijit Debnath

  Roles Conceptualization, Data curation, Formal analysis

  * E-mail: abhijitdebnath@outlook.in, abhijit.debnath@niet.co.in (AD); rajesh.singh1@bhu.ac.in, rkszoology@gmail.com (RKS)

  Affiliation Noida Institute of Engineering and Technology (Pharmacy Institute), Uttar Pradesh, India

  https://orcid.org/0000-0003-1056-1197

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• Rupa Mazumder,

  Roles Formal analysis, Supervision, Validation, Visualization

  Affiliation Noida Institute of Engineering and Technology (Pharmacy Institute), Uttar Pradesh, India

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• Pallavi Rai,

  Roles Formal analysis, Investigation, Supervision

  Affiliation Ram-Eesh Institute of Vocational and Technical Education, Uttar Pradesh, India

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• Rajesh Kumar Singh

  Roles Data curation, Investigation, Writing – original draft, Writing – review & editing

  * E-mail: abhijitdebnath@outlook.in, abhijit.debnath@niet.co.in (AD); rajesh.singh1@bhu.ac.in, rkszoology@gmail.com (RKS)

  Affiliation Department of Dravyaguna, Institute of Medical Sciences, Banaras Hindu University, Varanasi-, India

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