Identification of Potential Inhibitors for Severe Acute Respiratory Syndrome-related Coronavirus 2 (SARS-CoV-2) Angiotensin-converting Enzyme 2 and the Main Protease from Anatolian Traditional Plants

Abstract

Background: The 2019 novel coronavirus disease (COVID-19) has caused a global health catastrophe by affecting the whole human population around the globe. Unfortunately, there is no specific medication or treatment for COVID-19 currently available. Objective: It’s extremely necessary to apply effective drug treatment in order to end the pandemic period and return daily life to normal. In terms of the urgency of treatment, rather than focusing on the discovery of novel compounds, it is critical to explore the effects of existing herbal agents with proven antiviral properties on the virus. Method: Molecular docking studies were carried out with three different methods, Glide extra precision (XP) docking, Induced Fit docking (IFD), and Molecular Mechanics/Generalized Born Surface Area (MM/GBSA), to determine the potential effects of 58 phytochemicals in the content of Rosmarinus officinalis, Thymbra spicata, Satureja thymbra, and Stachys lavandulifolia plants -have antiviral and antibacterial effects- against Main Protease (Mpro) and Angiotensin Converting Enzyme 2 (ACE2) enzymes. Results: 7 compounds stand out among all molecules by showing very high binding affinities. According to our findings, the substances chlorogenic acid, rosmarinic acid, and rosmanol exhibit extremely significant binding affinities for both Mpro and ACE2 enzymes. Furthermore, it was discovered that carnosic acid and alpha-cadinol showed potential anti-Mpro activity, whereas caffeic acid and carvacrol had promising anti-ACE2 activity. Conclusion: Chlorogenic acid, rosmarinic acid, rosmanol, carnosic acid, alpha-cadinol, caffeic acid, and carvacrol compounds have been shown to be powerful anti-SARS-COV-2 agents in docking simulations against Mpro and ACE2 enzymes, as well as ADME investigations.

4‐Furfuryloxymethyl‐1,2,3‐triazol‐1‐yl‐acetohydrazide Hybrids as Cholinesterase and Carbonic Anhydrase Inhibitors: Synthesis, Characterization and Comprehensive Biological Activity Studies

“…These studies involved predicting various parameters, including octanol/water partition coefficient, aqueous solubility, apparent Caco‐2 cell permeability, brain/blood partition coefficient, apparent MDCK cell permeability, human oral absorption prediction on a scale of 0–100 %, as well as assessing the number of violations of Lipinski's rule of five and Jorgensen's rule of three parameters. These predictions were made to evaluate the compounds′ suitability for drug development [49] . The ADME prediction outcomes for the target compounds have been compiled in Table 3.…”

“…These predictions were made to evaluate the compounds' suitability for drug development. [49] The ADME prediction outcomes for the target compounds have been compiled in Table 3. Typically, there are two critical descriptors that determine whether a molecule can be classified as a potential drug.…”

3‐Amino‐thiophene‐2‐carbohydrazide Derivatives as Anti Colon Cancer Agents: Synthesis, Characterization, In‐Silico and In‐Vitro Biological Activity Studies

“…To predict the physicochemical descriptors, pharmacokinetic properties, and drug‐likeness of all the compounds ADME (absorption, distribution, metabolism, and excretion) studies were performed. In in silico ADME studies, predicted octanol/water partition coefficient, predicted aqueous solubility, predicted apparent Caco‐2 cell permeability in nm/sec., predicted brain/blood partition coefficient, predicted apparent MDCK cell permeability in nm/sec., predicted human oral absorption on 0–100 % scale, number of violations of Lipinski's rule of five, and number of violations of Jorgensen's rule of three parameters were determined and evaluated [24] . ADME prediction results of the target compounds were summarized in Table 3.…”

“…In in silico ADME studies, predicted octanol/ water partition coefficient, predicted aqueous solubility, predicted apparent Caco-2 cell permeability in nm/sec., predicted brain/blood partition coefficient, predicted apparent MDCK cell permeability in nm/sec., predicted human oral absorption on 0-100 % scale, number of violations of Lipinski's rule of five, and number of violations of Jorgensen's rule of three parameters were determined and evaluated. [24] ADME prediction results of the target compounds were summarized in Table 3. There are generally two important descriptors for molecules to be considered a drug.…”

Anthelminthic and antimicrobial effects of hedge woundwort (Stachys sylvatica L.) growing in Southern Kazakhstan

“…were assessed in terms of their potential antiviral activity against SARS-CoV-2 by molecular docking. It was found that among others, chlorogenic acid can be regarded as an anti-SARS-CoV-2 agent with potent protease inhibitory activity ( Kılınç et al, 2022 ).…”