Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations

• Amar Waiba ,

  Contributed equally to this work with: Amar Waiba, Anuraj Phunyal, Tika Ram Lamichhane

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

  Affiliation Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu, Nepal

  https://orcid.org/0009-0005-5783-5089

  ⨯
• Anuraj Phunyal ,

  Contributed equally to this work with: Amar Waiba, Anuraj Phunyal, Tika Ram Lamichhane

  Roles Formal analysis, Writing – original draft, Writing – review & editing

  Affiliation Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu, Nepal

  https://orcid.org/0009-0007-6739-3071

  ⨯
• Tika Ram Lamichhane ,

  Contributed equally to this work with: Amar Waiba, Anuraj Phunyal, Tika Ram Lamichhane

  Roles Data curation, Writing – review & editing

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

  ⨯
• Madhav Prasad Ghimire,

  Roles Data curation, Writing – review & editing

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

  https://orcid.org/0000-0003-2783-4008

  ⨯
• Hari Nyaupane,

  Roles Writing – review & editing

  Affiliation Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu, Nepal

  ⨯
• Ashish Phuyal,

  Roles Formal analysis

  Affiliation Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu, Nepal

  ⨯
• Achyut Adhikari

  Roles Conceptualization, Formal analysis, Supervision, Writing – review & editing

  * E-mail: achyutraj05@gmail.com

  Affiliation Central Department of Chemistry, Tribhuvan University, Kirtipur, Kathmandu, Nepal

  https://orcid.org/0000-0002-1065-5727

  ⨯