Interaction of certain monoterpenoid hydrocarbons with the receptor binding domain of 2019 novel coronavirus (2019-nCoV), transmembrane serine protease 2 (TMPRSS2), cathepsin B, and cathepsin L (CatB/L) and their pharmacokinetic properties
As of June 2020, the coronavirus disease 19 (COVID-19) caused by the 2019 new type coronavirus (2019-nCoV) infected more than 7,000,000 people worldwide and caused the death of more than 400,000 people. The aim of this study was to investigate the molecular interactions between monoterpenoids and spike protein of 2019-nCoV together with the cellular proteases [transmembrane serine protease 2 (TMPRSS2), cathepsin B (CatB), and cathepsin L (CatL)]. As a result of the relative binding capacity index (RBCI) analysis, carvone was found to be the most effective molecule against all targets when binding energy and predicted (theoretical) IC50 data were evaluated together. It was found to exhibit drug-likeness property according to the Lipinski’s rule-of-five. Carvone has also been determined to be able to cross the blood-brain barrier (BBB) effectively, not a substrate for P-glycoprotein (P-gp), not to inhibit any of the cytochrome P molecules, and to have no toxic effects even on liver cells. In addition, the LD50 dose of carvone in rats was 1.707 mol/kg. Due to its interaction profile with target proteins and excellent pharmacokinetic properties, it has been concluded that carvone can be considered as an alternative agent in drug development studies against 2019-nCoV.
Keywords:
2019-nCoV, ACE2, TMPRSS2 cathepsin, monoterpene, docking, pharmacokinetic,
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- ISSN: 1300-0152
- Yayın Aralığı: Yılda 6 Sayı
- Yayıncı: TÜBİTAK
Sayıdaki Diğer Makaleler
Cihan TASTAN, Bulut YURTSEVER, Gozde Sir KARAKUS, Derya Dilek KANCAGİ, Sevda DEMİR, Selen ABANUZ, Utku SEYİS, Mulazim YİLDİRİM, Recai KUZAY, Omer ELİBOL, Serap ARBAK, Merve Acikel ELMAS, Selcuk BİRDOGAN, Osman Ugur SEZERMAN, Aye Sesin KOCAGOZ, Koray YALCİN, Ercument OVALİ
Osman Mutluhan UGUREL, Oguz ATA, Dilek TURGUT-BALİK
Bertan Koray BALCİOGLU, Melis Denizci ONCU, Hasan Umit OZTURK, Fatima YUCEL, Filiz KAYA, Muge SERHATLİ, Hivda Ulbegi POLAT, Saban TEKİN, Aylin Ozdemir BAHADİR
Murat TOPUZOGULLARİ, Tayfun ACAR, Pelin PELİT ARAYICI, Burcu UÇAR, Erennur UĞUREL, Emrah Şefik ABAMOR, Tülin ARASOĞLU, Dilek BALIK-TURGUT, Serap DERMAN
Tauseef AHMAD, Haroon HAROON, Kuldecip DHAMA, Khan SHARUN, Fazal Mehmood KHAN, Irfan AHMED, Ruchi TİWARİ, Taha Hussien MUSA, Muhammad KHAN, D. Katterine BONİLLA-ALDANA, Alfonso J. RODRİGUEZ-MORALES, Jin HUİ
Erman Salih ISTİFLİ, Arzuhan Sihoglu TEPE, Cengiz SARİKURKCU, Bektas TEPE
Ogun ADEBALİ, Aylin BİRCAN, Defne CİRCİ, Burak ISLEK, Zeynep KİLİNC, Berkay SELCUK, Berk TURHAN