Determination of inhibitor activity of drugs against the COVID-19

Gedikli, Mustafa Asım; Tüzün, Burak; Sayın, Koray; Ataseven, Hilmi

doi:10.4149/bll_2021_081

Cited by 7 publications

(3 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Other remaining parameters are Glide einternal, Glide energy, Glide posenum and Glide emodel. These parameters provide numerical information for the interaction of molecules with cancer proteins [34] . The docking parameters of the compounds 3 – 10 against the ADME properties of molecules are given in Table 3.…”

Section: Resultsmentioning

confidence: 99%

In Silico and In Vitro Antiproliferative Activity Assessment of New Schiff Bases

et al. 2022

View full text Add to dashboard Cite

In this study, a series of new Schiff bases, based on a pyrimidine core, were synthesized in two steps. The structures of these newly synthesized Schiff bases were completely characterized. The presence of characteristic ‐N=CH proton peaks proving the formation of imine supports the structures of the compounds. The cytotoxic activity studies were done towards human cancer cell lines. The results show that the related molecules had antiproliferative activity on cancerous cells. To compare the chemical and biological activities of pyrimidine derivatives were performed using Gaussian software and Maestro Molecular modeling platform by Schrödinger, respectively. Afterwards, ADME/T analysis was performed to examine the possibility of pyrimidine derivatives being drugs.

show abstract

Section: Resultsmentioning

confidence: 99%

In Silico and In Vitro Antiproliferative Activity Assessment of New Schiff Bases

et al. 2022

View full text Add to dashboard Cite

show abstract

“…It was observed that 1-methyl-1-Methyl-9H-beta-carbolin-7-ol molecule had higher inhibitory activity than other molecules against RNAdependent RNA polymerase (RdRp) protein. In the study of Gedikli et al [47], Inhibitory activities of SARS-CoV-2 virus against spike glycoprotein (PDB ID: 6M0J, 6LZG), main protease (PDB ID: 5RGG, 6WTT), and RNA dependent RNA polymerase (RdRp) (PDB ID: 6YYT, 7BV2) proteins were studied, Carvedilol molecule was found to have higher inhibitory activity than other molecules. Çetiner et al [48], in their study on boron-containing compounds, compared the inhibitory activities of SARS-CoV-2 against main protease, spike glycoproteins and RNA-dependent RNA polymerase proteins.…”

Section: Resultsmentioning

confidence: 99%

Could Momordica Charantia Be Effective In The Treatment of COVID19?

Tüzün

Sayın

Ataseven

2022

Cumhuriyet Science Journal

View full text Add to dashboard Cite

One of the deadliest diseases is the SARS-CoV-2 virus, today. The rate of spread of this virus is very high. Momordica Charantia extracts studied for this virus. The inhibitory activities of 96 components in the extract of Momordica Charantia were compared against the SARS-CoV-2 virus. Molecular docking method was initially used for this comparison. ADME/T analysis of the inhibitors with the highest inhibitory activity was performed using the results obtained from these calculations. The molecular docking calculations of the molecule with the highest inhibitory activity were tried to be supported by MM-PBSA calculations. The molecular mechanics Poisson-Boltzmann surface binding free energy values of area (MM-PBSA) calculations study interactions between inhibitor molecules and SARS-CoV-2 virus proteins at 100 ps. Finally, the molecules with the highest inhibitory activity were compared with FDA approved drugs. As a result of the made molecular docking calculations, the docking score parameter is Karaviloside III with -9.36, among the extracts of momordica charantia, which has the most negative value. The Gibbs free energy value of the Karaviloside III against 6X6P protein with the best docking score value was calculated. This value is -477143.61±476.53. As a result of the comparison of inhibitory activities of extracts of Momordica charantia against SARS-CoV-2 virus, it has been observed that the Karaviloside III molecule has higher inhibitory activity than other melodies and FDA drugs.

show abstract

“…Carvedilol is a drug that belongs to the nonselective beta-adrenergic blocker class that have no intrinsic sympathomimetic activity and with alpha 1-adrenergic receptors antagonistic activity. Moreover, carvedilol was found to inhibit RNA-dependent RNA polymerase of SARS-CoV-2 [ 34 ].…”

Section: Discussionmentioning

confidence: 99%

Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations

Omer

Ibrahim

Krar

et al. 2022

Biochemistry and Biophysics Reports

View full text Add to dashboard Cite

The current novel corona virus illness (COVID-19) is a developing viral disease that was discovered in 2019. There is currently no viable therapeutic strategy for this illness management. Because traditional medication development and discovery has lagged behind the threat of emerging and re-emerging illnesses like Ebola, MERS-CoV, and, more recently, SARS-CoV-2. Drug developers began to consider drug repurposing (or repositioning) as a viable option to the more traditional drug development method. The goal of drug repurposing is to uncover new uses for an approved or investigational medicine that aren't related to its original use. The main benefits of this strategy are that there is less developmental risk and that it takes less time because the safety and pharmacologic requirements are met. The main protease (Mpro) of corona viruses is one of the well-studied and appealing therapeutic targets. As a result, the current research examines the molecular docking of Mpro (PDB ID: 5R81 ) conjugated repurposed drugs. 12,432 approved drugs were collected from ChEMBL and drugbank libraries, and docked separately into the receptor grid created on 5R81, using the three phases of molecular docking including high throughput virtual screening (HTVS), standard precision (SP), and extra precision (XP). Based on docking scores and MM-GBSA binding free energy calculation, top three drugs (kanamycin, sulfinalol and carvedilol) were chosen for further analyses for molecular dynamic simulations.

show abstract

Determination of inhibitor activity of drugs against the COVID-19

Cited by 7 publications

References 29 publications

In Silico and In Vitro Antiproliferative Activity Assessment of New Schiff Bases

In Silico and In Vitro Antiproliferative Activity Assessment of New Schiff Bases

Could Momordica Charantia Be Effective In The Treatment of COVID19?

Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations

Contact Info

Product

Resources

About