The objective of this present study is to focus on the in silico study to screen for an alternative drug that can block the activity of the angiotensin converting enzyme 2 (ACE2) as a receptor for SARS-CoV-2, potential therapeutic target of the COVID-19 virus using natural compounds (Isothymol, Thymol, Limonene, P-cymene and c-terpinene) derived from the essential oil of the antiviral and antimicrobial plant Ammoides verticillata (Desf.) Briq. which is located in the occidental Algeria areas. This study reveals that Isothymol, a major component of this plant, gives the best docking scores, compared to, the co-crystallized inhibitor b-D-mannose of the enzyme ACE2, to Captropil drug as good ACE2 inhibitor and to Chloroquine antiviral drug also involved in other mechanisms as inhibition of ACE2 cellular receptor. In silico (ADME), drug-likeness, PASS & P450 site of metabolism prediction, pharmacophore Mapper showed that the compound Isothymol has given a good tests results compared to the b-Dmannose co-crystallized inhibitor, to Captopril and Chloroquine drugs. Also the other natural compounds gave good results. The Molecular Dynamics Simulation study showed good result for the Isotymol-ACE2 docked complex. This study revealed for the first time that Isothymol is a functional inhibitor of angiotensin converting enzyme 2 activity and the components of essential oils Ammoides verticillata can be used as potential inhibitors to the ACE2 receptor of SARS-CoV-2.
ARTICLE HISTORY
The chemical composition of 18 oil samples of Santolina africana isolated from aerial parts at full flowering, collected in three locations in eastern Algeria was determined by GC(RI), GC/MS and 13C-NMR analysis. The major components were: germacrene D, myrcene, spathulenol, α-bisabolol, β-pinene, 1,8-cineole, cis-chrysanthenol, capillene, santolina alcohol, camphor, terpinen-4-ol and lyratol. The chemical composition appeared homogeneous and characterized by the occurrence of four derivatives which exhibited a conjugated alkene dialkyne moiety. They were identified for the first time in an essential oil from S. africana. The collective oil sample exhibited moderate antimicrobial and antioxidant activities whereas the anti-inflammatory activity presented a real potential. IC50 value of Santolina africana essential oil (0.065 ± 0.004 mg/mL) is 5-fold higher than IC50 value of NDGA used as positive control.
In light of the importance of seeds germinative phase in the progress of later stages of development of any particular plant species in semi-arid and arid area, it is essential to study the germinative behavior and to evaluate the tolerance of a perennial halophyte of Amaranthacaea family, Arthrocnemum glaucum (Del.) Ung. during this crucial phase. A study is devoted to this species seeds germination, which although it's a mandatory halophyte, it's less tolerant to salt stress in germination' phase. Germinative tests are carried out in laboratory, on seeds putted in Petri dishes placed at different temperatures. They enable us to determine the optimal germination temperature, which is 40˚C while the cold one (5˚C) completely inhibits it. The seeds of Arthrocnemum glaucum show an optimum germination of 44% in distilled water (NaCl 0 mm) similar to glycophytes but they differ in their ability to germinate at higher salinities. Beyond 300 mM germination is completely inhibited. Prior to break dormancy seeds, a cold treatment at 5˚C has been achieved; the germination capacity of the seeds increases with the duration of the cold treatment. It increases from 30% after 2 weeks of treatment to 80% after a treatment of 27 weeks.
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The Mediterranean basin has significant natural resources including a proven diversity of flora. The Anacardiaceae family has around 800 tropical and subtropical species, with some representatives around the Mediterranean. Most of the plants of this family are non- toxic plant. They even have many properties. Our work consists to study the bio-insecticidal power of essential oils of Pistacia lentiscus and Pistacia atlantica of the Anacardiaceae family in the Tlemcen region by molecular modeling methods to inhibition of the enzyme α-amylase which is a digestive enzyme of Dociostaurus maroccanus using phenolics compounds derived from essentiels oil of aromatic plants: Elemol; Spathulenol; Myrcene; Beta- myrcene; Terpinen-4-ol; Bornyl acetate. Elemol give the best docking score, its interactions with α-amylase has the lowest energy score compared to the other complexes.
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