Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation
Abstract Coronavirus disease-2019 (COVID-19) is a global health emergency and the matter
of serious concern, which has been declared a pandemic by WHO. Till date, no potential …
of serious concern, which has been declared a pandemic by WHO. Till date, no potential …
Density functional theory and molecular docking investigations of the chemical and antibacterial activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one
The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl)-3-phenylprop-2-
en-1-one compound, by using density functional theory at B3LYP method with 6-311G …
en-1-one compound, by using density functional theory at B3LYP method with 6-311G …
[HTML][HTML] Synthesis, anticancer activity and docking studies of pyrazoline and pyrimidine derivatives as potential epidermal growth factor receptor (EGFR) inhibitors
A search for anticancer agents has prompted the design and synthesis of new chalcone,
pyrazoline and pyrimidine derivatives as potential epidermal growth factor receptor (EGFR) …
pyrazoline and pyrimidine derivatives as potential epidermal growth factor receptor (EGFR) …
In silico evaluation of different flavonoids from medicinal plants for their potency against SARS-CoV-2
The ongoing pandemic situation of COVID-19 caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) poses a global threat to both the world economy and public …
coronavirus 2 (SARS-CoV-2) poses a global threat to both the world economy and public …
Discovery of novel JAK2 and EGFR inhibitors from a series of thiazole-based chalcone derivatives
K Sanachai, T Aiebchun, P Mahalapbutr… - RSC Medicinal …, 2021 - pubs.rsc.org
The Janus kinase (JAK) and epidermal growth factor receptor (EGFR) have been
considered as potential targets for cancer therapy due to their role in regulating proliferation …
considered as potential targets for cancer therapy due to their role in regulating proliferation …
In silico studies of tumor targeted peptide-conjugated natural products for targeting over-expressed receptors in breast cancer cells using molecular docking …
LR Hart, CG Lebedenko, SM Mitchell, RE Daso… - Applied Sciences, 2022 - mdpi.com
In this work, in silico studies were carried out for the design of diterpene and polyphenol-
peptide conjugates to potentially target over-expressed breast tumor cell receptors. Four …
peptide conjugates to potentially target over-expressed breast tumor cell receptors. Four …
Design, synthesis, and modelling study of new 1, 2, 3‐triazole/chalcone hybrids with antiproliferative action as epidermal growth factor receptor inhibitors
MTE Maghraby, OIA Salem… - Chemical Biology & …, 2023 - Wiley Online Library
Abstract A novel series of 1, 2, 3‐triazole/chalcone hybrids 6a–n was designed and
synthesized using a molecular hybridization approach to develop a new cytotoxic agent …
synthesized using a molecular hybridization approach to develop a new cytotoxic agent …
Privileged chalcone scaffolds in drug discovery
L Ding, J Yan, T Li, Z Miao, H Liu, C Zhuang - Privileged Scaffolds in Drug …, 2023 - Elsevier
Chalcones are typically privileged scaffolds found in many naturally occurring compounds.
They are widely used as lead compounds for designing novel bioactive molecules with a …
They are widely used as lead compounds for designing novel bioactive molecules with a …
Design, Synthesis, and Antiproliferative Activity of Quinazolin-4-One/Chalcone Hybrids via the Egfr Inhibition Pathway
Background: Quinazolinone scaffolds have drawn international attention due to their potent
anticancer activity and therapeutic applications. Furthermore, Chalcone and Oxime are …
anticancer activity and therapeutic applications. Furthermore, Chalcone and Oxime are …