Docking Studies of Natural Product Derived Carvacrol Type Aromatic Monoterpenes Against COVID-19 and Comparison with Used Synthetic Drugs: Potential of Carvacryl Acetate Against SARS-CoV-2 (COVID-19)

• DOI: 10.55007/dufed.1184096
• Publication Date: 2023-03-20T13:32:43Z
• Authors: Şafak ÖZHAN KOCAKAYA; Abdulselam ERTAŞ; İsmail YENER; Enes ARICA; Demet DİNCEL
• Keywords: Kimya (çeşitli); Temel Bilimler (SCI); Filtration and Separation; Hidroksiklorokin; ÇOK DİSİPLİNLİ BİLİMLER; Filtrasyon ve Ayırma; Kimya; Analytical Chemistry; Carvacryl acetate; Carvacrol;Carvacryl acetate;COVID-19;Favipiravir;Hydroxychloroquine;Thymol; CHEMISTRY, ANALYTICAL; Timol; CHEMISTRY; Carvacrol; Favipiravir; Software Engineering (Other); Yazılım Mühendisliği (Diğer); Multidisipliner; Multidisciplinary; MULTIDISCIPLINARY SCIENCES; Temel Bilimler; Doğa Bilimleri Genel; COVID-19; General Chemistry; KİMYA, ANALİTİK; Thymol; Genel Kimya; 3. Good health; Chemistry; NATURAL SCIENCES, GENERAL; Fizik Bilimleri; Chemistry (miscellaneous); Natural Sciences (SCI); Physical Sciences; Karvakrol;Karvakril asetat;COVID-19;Favipiravir;Hidroksiklorokin;Timol; Karvakril asetat; Analitik Kimya; Natural Sciences; Hydroxychloroquine; Karvakrol

The COVID-19 pandemic that broken out in 2020 is becoming more worrying for the world. Although there is no 100 % success against COVID-19, certain synthetic drugs are currently used despite various side effects. Therefore, studies on the discovery of new treatment alternatives come to the fore. Studies so far show that natural products are still important resources for the discovery of new therapeutic agents. Plant-derived essential oils are complex volatiles composed of various phytochemicals, mostly containing compounds such as sesquiterpenes, monoterpenes, and phenylpropanoids. In this study, especially thymol and carvacrol compounds specific to the Lamiaceae (Labiate) family and aromatic monoterpenes derived from these compounds were modeled against COVID-19. Results were compared with remdesivir, hydroxychloroquine, and favipiravir used as synthetic drugs. Dock and molecular dynamics simulations analyzed these molecules’ potential inhibitor efficiency of the SARS-CoV2 Mpro. Lipinski parameters and Docking results were demonstrated that ligands carvacrol (2), carvacryl acetate (11) and cuminaldehyde (12) are potential inhibitors towards COVID-19. According to the results, it is seen that medicinal aromatic herbs, which contain these volatile components with the fewer side effects than synthetic drugs, have the potential to be used as supplements in the pharmaceutical industry.