Computational drug repurposing effort for identifying novel hits for the treatment of diseases such as endometriosis, uterine fibroids, and prostate cancer
AB ORTAAKARSU… - Turkish Journal of …, 2024 - journals.tubitak.gov.tr
This research aimed to identify potential drug compounds from the ZINC15 molecule
database that could effectively treat GnRH1R-related diseases. The study utilized molecular …
database that could effectively treat GnRH1R-related diseases. The study utilized molecular …
In-silico investigation of RPS6KB1 associated cancer inhibitor: a drug repurposing study
S Rajendrasozhan, I Ahmad… - Journal of …, 2024 - Taylor & Francis
The ribosomal protein S6 kinase beta-1 (RPS6KB1), also known as p70S6 kinase, plays a
crucial role in various disease-related conditions such as diabetes, obesity, and cancer. Its …
crucial role in various disease-related conditions such as diabetes, obesity, and cancer. Its …
Identification of promising drug candidates against NSP16 of SARS-CoV-2 through computational drug repurposing study
The recent outbreak of the SARS-CoV-2 virus leading to the disease COVID 19, a global
pandemic has resulted in an unprecedented loss of life and economy worldwide. Hence …
pandemic has resulted in an unprecedented loss of life and economy worldwide. Hence …
In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment
V Zarezade, M Abolghasemi, F Rahim, A Veisi… - Journal of Molecular …, 2018 - Springer
Nowadays, breast cancer is one of the most widespread malignancies in women, and the
second leading cause of cancer death among women. The progesterone receptor (PR) is …
second leading cause of cancer death among women. The progesterone receptor (PR) is …
Discovery of Repurposable Drugs in the Combination Therapy of Breast Cancer: A Virtual Drug Screening Study
E Kırmızıay, R Demir, C Öğütçü… - Turkish Computational …, 2024 - dergipark.org.tr
Cathepsin D (Cat D) is a lysosomal aspartic acid protease encoded by CTSD gene and has
significant biological roles such as degradation of extracellular and intracellular proteins …
significant biological roles such as degradation of extracellular and intracellular proteins …
Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets
Drug repurposing is a method to identify novel therapeutic agents from the existing drugs
and clinical compounds. In the present comprehensive work, molecular docking, virtual …
and clinical compounds. In the present comprehensive work, molecular docking, virtual …
Design of novel ROCK inhibitors using fragment-based de novo drug design approach
Rho-associated coiled-coil protein kinase (ROCK) is playing a vital role in the regulation of
key cellular events and also responsible for causing several pathological conditions such as …
key cellular events and also responsible for causing several pathological conditions such as …
Combined virtual screening, DFT calculations and molecular dynamics simulations to discovery of potent MMP-9 inhibitors
H Bahrami, H Salehabadi, Z Nazari… - Letters in Drug Design …, 2019 - ingentaconnect.com
Background: Matrix metalloproteinase-9 (MMP-9) plays a crucial role in the development
and progression of cancer. Therefore, identifying its inhibitors has enjoyed numerous …
and progression of cancer. Therefore, identifying its inhibitors has enjoyed numerous …
[HTML][HTML] Repurposing of known drugs for COVID-19 using molecular docking and simulation analysis
We selected fifty one drugs already known for their potential disease treatment roles in
various studies and subjected to docking and molecular docking simulation (MDS) analyses …
various studies and subjected to docking and molecular docking simulation (MDS) analyses …
Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor
GSK-3 is a member of cellular kinases with diversified functions such as cellular
differentiation, metabolic signaling, neuronal functions and apoptosis. It has been validated …
differentiation, metabolic signaling, neuronal functions and apoptosis. It has been validated …