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Sars-Cov-2 Main Protease Targeting Potent Fluorescent Inhibitors: Repurposing Thioxanthones, Gönül Saadet Batibay, Eyüp Meti̇n
Sars-Cov-2 Main Protease Targeting Potent Fluorescent Inhibitors: Repurposing Thioxanthones, Gönül Saadet Batibay, Eyüp Meti̇n
Turkish Journal of Chemistry
The coronavirus disease, COVID-19, is the major focus of the whole world due to insufficient treatment options. It has spread all around the world and is responsible for the death of numerous human beings. The future consequences for the disease survivors are still unknown. Hence, all contributions to understand the disease and effectively inhibit the effects of the disease have great importance. In this study, different thioxanthone based molecules, which are known to be fluorescent compounds, were selectively chosen to study if they can inhibit the main protease of SARS-CoV-2 using various computational tools. All candidate ligands were optimized, molecular …
A Systematic Review Of Rdrp Of Sars-Cov-2 Through Artificial Intelligence And Machine Learning Utilizing Structure-Based Drug Design Strategy, Fariha Imtiaz, Mustafa Kamal Pasha
A Systematic Review Of Rdrp Of Sars-Cov-2 Through Artificial Intelligence And Machine Learning Utilizing Structure-Based Drug Design Strategy, Fariha Imtiaz, Mustafa Kamal Pasha
Turkish Journal of Chemistry
Since the coronavirus disease has been declared a global pandemic, it had posed a challenge among researchers and raised common awareness and collaborative efforts towards finding the solution. Caused by severe acute respiratory coronavirus syndrome-2 (SARS-CoV-2), coronavirus drug design strategy needs to be optimized. It is understandable that cognizance of the pathobiology of COVID-19 can help scientists in the development and discovery of therapeutically effective antiviral drugs by elucidating the unknown viral pathways and structures. Considering the role of artificial intelligence and machine learning with its advancements in the field of science, it is rational to use these methods which …
Synthesis, Characterization, Computational Analyses, In Silico Admet Studies, And Inhibitory Action Against Sars-Cov-2 Main Protease (Mpro) Of A Schiff Base, Songül Şahi̇n, Necmi̇ Dege
Synthesis, Characterization, Computational Analyses, In Silico Admet Studies, And Inhibitory Action Against Sars-Cov-2 Main Protease (Mpro) Of A Schiff Base, Songül Şahi̇n, Necmi̇ Dege
Turkish Journal of Chemistry
COVID-19 disease caused by the severe acute respiratory syndrome coronavirus (SARS-CoV-2) has struck the whole world and raised severe health, economic, and social problems. Many scientists struggled to find a vaccine or an antiviral drug. Eventually, both vaccines and recommended drugs, repurposed drugs, or drug combinations were found, but new strains of SARS-CoV-2 continue to threaten human life and health. As part of the fight against COVID-19 disease, this study involves an in silico molecular docking analysis on the main protease (Mpro) of SARS-CoV-2. To this aim, a Schiff base compound was synthesized and characterized using spectroscopic techniques, including X-ray, …
Comparison Of Clinically Approved Molecules On Sars-Cov-2 Drug Target Proteins: A Molecular Docking Study, Hasan Çubuk, Mehmet Özbi̇l
Comparison Of Clinically Approved Molecules On Sars-Cov-2 Drug Target Proteins: A Molecular Docking Study, Hasan Çubuk, Mehmet Özbi̇l
Turkish Journal of Chemistry
The new type of coronavirus, SARS-CoV-2 has affected more than 22.6 million people worldwide. Since the first day the virus was spotted in Wuhan, China, numerous drug design studies have been conducted all over the globe. Most of these studies target the receptor-binding domain of spike protein of SARS-CoV-2, which is known to bind to the human ACE2 receptor and SARS-CoV-2 main protease, vital for the virus' replication. However, there might be a third target, human furin protease, which cleaves the virus' S1-S2 domains playing an active role in its entry into the host cell. In this study, we docked …
Synthesis And Molecular Docking Study Of Novel Covid-19 Inhibitors, Zuhal Gerçek, Deni̇z Ceyhan, Erol Erçağ
Synthesis And Molecular Docking Study Of Novel Covid-19 Inhibitors, Zuhal Gerçek, Deni̇z Ceyhan, Erol Erçağ
Turkish Journal of Chemistry
In 2020, the world tried to combat the corona virus (COVID-19) pandemic. A proven treatment method specific to Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is still not found. In this study, seven new antiviral compounds were designed for COVID-19 treatment. The ability of these compounds to inhibit COVID-19's RNA processing was calculated by the molecular docking study. It has been observed that the compounds can have high binding affinities especially against NSP12 (between -9.06 and -8.00 kcal/mol). The molecular dynamics simulation of NSP12-ZG 7 complex proved the stability of interaction. The synthesis of two most active molecules was performed by …