Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices
AQK Oyedele, AT Ogunlana, ID Boyenle… - Molecular Diversity, 2023 - Springer
The continuous approval of covalent drugs in recent years for the treatment of diseases has
led to an increased search for covalent agents by medicinal chemists and computational …
led to an increased search for covalent agents by medicinal chemists and computational …
Anticoronavirus and immunomodulatory phenolic compounds: Opportunities and pharmacotherapeutic perspectives
NN Dejani, HA Elshabrawy, CSM Bezerra Filho… - Biomolecules, 2021 - mdpi.com
In 2019, COVID-19 emerged as a severe respiratory disease that is caused by the novel
coronavirus, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). The …
coronavirus, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). The …
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations
AH Arshia, S Shadravan, A Solhjoo… - Computers in Biology …, 2021 - Elsevier
The main protease of SARS-CoV-2 is a critical target for the design and development of
antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative …
antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative …
Pomegranate Peel Extract as an Inhibitor of SARS-CoV-2 Spike Binding to Human ACE2 Receptor (in vitro): A Promising Source of Novel Antiviral Drugs
Plant extracts are rich in bioactive compounds, such as polyphenols, sesquiterpenes, and
triterpenes, which potentially have antiviral activities. As a consequence of the coronavirus …
triterpenes, which potentially have antiviral activities. As a consequence of the coronavirus …
[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …
to the high mortality and transmission rates. Because the development of new effective …
Efficacy of various extracting solvents on phytochemical composition, and biological properties of Mentha longifolia L. leaf extracts
The current work attempts to explore the influence of three extraction solvents on
phytochemical composition, content of polyphenols, antioxidant potential, and antibacterial …
phytochemical composition, content of polyphenols, antioxidant potential, and antibacterial …
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
B Sharma, D Bhattacherjee, GV Zyryanov… - Journal of …, 2023 - Taylor & Francis
Abstract The enzyme Phosphodiesterase 10A (PDE10A) plays a regulatory role in the
cAMP/protein kinase A (PKA) signaling pathway by means of hydrolyzing cAMP and cGMP …
cAMP/protein kinase A (PKA) signaling pathway by means of hydrolyzing cAMP and cGMP …
Protease inhibitory effect of natural polyphenolic compounds on SARS-CoV-2: an in silico study
The current pandemic, caused by SARS-CoV-2 virus, is a severe challenge for human
health and the world economy. There is an urgent need for development of drugs that can …
health and the world economy. There is an urgent need for development of drugs that can …
Identification of potential bioactive natural compounds from Indonesian medicinal plants against 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2: molecular …
WE Prasetyo, H Purnomo, M Sadrini… - Journal of …, 2023 - Taylor & Francis
An outbreak of SARS-CoV-2 (COVID-19) has caused a global health emergency, resulting
in hundreds of millions of infections and millions of deaths globally since December 2019 …
in hundreds of millions of infections and millions of deaths globally since December 2019 …
Identification of pyrazole derivatives of usnic acid as novel inhibitor of SARS-CoV-2 main protease through virtual screening approaches
The infection produced by the SARS-CoV-2 virus remains a significant health crisis
worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to …
worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to …