Conformational analysis of milk derived tripeptides, IPP, VPP and LPP, and investigation of their anti-COVID-19 potentials by molecular docking and molecular dynamics studies

Çelik S., Akyüz S., Agaeva G., E. Ozel A., Qocayev N. M., Agaeva U.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, cilt.768, sa.5, ss.116-131, 2024 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 768 Sayı: 5
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1080/15421406.2024.2318080
  • Dergi Adı: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.116-131
  • Anahtar Kelimeler: conformational analysis, molecular docking, molecular dynamics, Tripeptides IPP, VPP and LPP
  • İstanbul Kültür Üniversitesi Adresli: Evet

Özet

Milk derived tripeptides IPP(Ile-Pro-Pro), VPP(Val-Pro-Pro) and LPP(Leu-Pro-Pro) have inhibitory effects on angiotensin converting enzyme, which plays a fundamental role in blood pressure systems. To discover the potentiality of the tripeptides as SARS-CoV-2 inhibitors, molecular docking analyses of IPP, VPP and LPP tripeptides with variety of SARS-CoV-2 enzymes, namely with Main protease, papain-like protease and Spike glycoprotein, were performed. Molecular dynamics simulations were performed to validate the stability of the IPP, LPP and VPP tripeptides docked into SARS-CoV-2 main protease within 50 ns time scale and ligand-receptor interactions were evaluated. Molecular docking and molecular dynamics studies showed that these food-derived tripeptides may be effective against COVID-19.