Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

• Madan Khanal,

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

  Affiliation Central Department of Physics, Tribhuvan University, Kathmandu, Nepal

  https://orcid.org/0009-0002-9680-2982

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• Arjun Acharya,

  Roles Data curation, Writing – review & editing

  Affiliation Central Department of Physics, Tribhuvan University, Kathmandu, Nepal

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• Rajesh Maharjan,

  Roles Data curation, Writing – review & editing

  Affiliation Central Department of Physics, Tribhuvan University, Kathmandu, Nepal

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• Kalpana Gyawali,

  Roles Data curation, Writing – review & editing

  Affiliation Central Department of Physics, Tribhuvan University, Kathmandu, Nepal

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• Rameshwar Adhikari,

  Roles Writing – review & editing

  Affiliations Central Department of Chemistry, Tribhuvan University, Kathmandu, Nepal, Research Center for Applied Science and Technology (RECAST), Tribhuvan University, Kathmandu, Nepal

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• Deependra Das Mulmi,

  Roles Writing – review & editing

  Affiliation Nanomaterials Research Laboratory, Nepal Academy of Science and Technology (NAST), Lalitpur, Nepal

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• Tika Ram Lamichhane ,

  Roles Data curation, Writing – review & editing

  * E-mail: tika.lamichhane@cdp.tu.edu.np

  Affiliation Central Department of Physics, Tribhuvan University, Kathmandu, Nepal

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• Hari Prasad Lamichhane

  Roles Data curation, Supervision, Writing – review & editing

  Affiliation Central Department of Physics, Tribhuvan University, Kathmandu, Nepal

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