In silico study of the essential oil compounds of ginger and thyme on Coronavirus-2 receptors

Coronavirus-2 (SARS-Cov-2) is a virus that attacks the respiratory system and causes the Covid-19 pandemic. After the pandemic, prevention and appropriate therapy research continue to be carried out to anticipate the emergence of more dangerous viruses. In line with the culture of consuming herbs that has arisen due to the effects of the pandemic, in this study, an insilico screening was carried out for essential oil compounds produced by ginger and thyme herbs which have been widely consumed by the public. The aim of the research was to find the essential oil content that has the most potential as an antiviral against coronavirus-2. The research method was carried out in silico, including ligand preparation, receptor and method validation, and analysis of ligand-receptor binding interactions using the AutoDoc 4.2.6 program. As a comparison, a study was conducted on remdesivir and favipiravir, which have been used as antivirals. The three components that have the most potential based on the calculation of the free energy value, were determined by the ADMET parameters using the Admet lab 2.0 program. The results showed that the three components in the essential oil exhibited better interactions when compared to remdesivir and favipiravir at the 3-Cl protease and spike glycoprotein receptors. The results of the insilico study and ADMET prediction test showed that of the three most potent compounds, lamda-farnesen was the most potent and safe to us

CHARACTERIZATION OF PHARMACOKINETICS OF 2-((3-(CHLOROMETHYL)BENZOYL)OXY) BENZOIC ACID IN RATS BY USING HPLC-DAD METHOD

Objective: A new compound of salicylic acid derivative, namely 2-((3-(chloromethyl)benzoyl)oxy)benzoic acid (3CBB), was synthesized to find a compound exhibiting higher analgesic activity and smaller ulcer irritation than acetylsalicylic acid (ASA). Therefore, this study aimed to investigate the pharmacokinetics of this new compound in rats, following a single dose oral administration of 3CBB (45 mg/kg BW). Methods: Plasma samples of 9 healthy rats were collected before and up to 3 h after its oral administration, following an 18 h fasting period. Plasma concentrations of 3CBB were determined using a validated HPLC-DAD assay. Pharmacokinetic parameters were determined using the compartment model technique. All experiments were carried out in triplicate. Results: The pharmacokinetic parameters of 3CBB obtained were as follows: Tmax= 28.9±1.1 min, Cmax = 0.57±0.02 µg/ml, AUCtotal = 66.3±1.0 µg min/ml, Kel = 0.018±0.002 min-1, and T1/2el = 39.4±3.9 min. The long elimination half-life and low Cmax indicated that 3CBB was extensively distributed in the deep and very deep tissues. This confirmed the unique and special characteristics of a highly lipophilic compound like 3CBB (log P = 3.73). Conclusion: 3CBB demonstrated a slower onset of action and longer elimination time from the body compared to ASA. Thus this new compound is a potential candidate to be developed as a new drug