Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
Originating for the first time in Wuhan, China, the outbreak of SARS-CoV-2 has caused a
serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable …
serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable …
Binding of inhibitors to the monomeric and dimeric SARS-CoV-2 Mpro
SARS-CoV-2 rapidly infects millions of people worldwide since December 2019. There is
still no effective treatment for the virus, resulting in the death of more than one million …
still no effective treatment for the virus, resulting in the death of more than one million …
Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2
The coronavirus disease (COVID-19) pandemic caused by severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) has rapidly spread worldwide recently, leading to …
syndrome coronavirus 2 (SARS-CoV-2) has rapidly spread worldwide recently, leading to …
Calculation of binding affinity of JAK1 inhibitors via accurately computational estimation
Abstract Janus kinase 1 (JAK1) is a tyrosine kinase that is involved in the initiation of
responses to a number of different cytokine receptor families. The JAK1-dependent pathway …
responses to a number of different cytokine receptor families. The JAK1-dependent pathway …
Molecular design of anticancer drugs from marine fungi derivatives
Heat shock protein 90 (Hsp90) is one of the most potential targets in cancer therapy. We
have demonstrated using a combination of molecular docking and fast pulling of ligand …
have demonstrated using a combination of molecular docking and fast pulling of ligand …
Marine derivatives prevent wMUS81 in silico studies
The winged-helix domain of the methyl methanesulfonate and ultraviolet-sensitive 81 (w
MUS81) is a potential cancer drug target. In this context, marine fungi compounds were …
MUS81) is a potential cancer drug target. In this context, marine fungi compounds were …
Potential inhibitors for SARS-CoV-2 Mpro from marine compounds
Preventing the biological activity of SARS-CoV-2 main protease using natural compounds is
of great interest. In this context, using a combination of AutoDock Vina and fast pulling of …
of great interest. In this context, using a combination of AutoDock Vina and fast pulling of …
Marine derivatives prevent E6 protein of HPV: An in silico study for drug development
Cervical cancer (CC) is one of the most common cancers in women worldwide in which most
cases are diagnosed with the Human Papilloma Virus (HPV). At the present time, there is …
cases are diagnosed with the Human Papilloma Virus (HPV). At the present time, there is …
SARS-CoV-2 omicron RBD forms a weaker binding affinity to hACE2 compared to Delta RBD in in-silico studies
HT Le, LH Tran, HTT Phung - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
The COVID-19 pandemic sparked an unprecedented race in biotechnology in a search for
effective therapies and a preventive vaccine. The continued appearance of SARS-CoV-2 …
effective therapies and a preventive vaccine. The continued appearance of SARS-CoV-2 …
A computationally affordable approach for accurate prediction of the binding affinity of JAK2 inhibitors
Abstract Janus kinase 2 (JAK2) inhibitors are potential anticancer drugs in the treatment of
lymphoma, leukemia, thrombocytosis and particularly myeloproliferative diseases. However …
lymphoma, leukemia, thrombocytosis and particularly myeloproliferative diseases. However …