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 …

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 …

Identification of promising drug candidates against NSP16 of SARS-CoV-2 through computational drug repurposing study

V Vijayan, P Pant, N Vikram, P Kaur… - Journal of …, 2021 - Taylor & Francis
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 …

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 …

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 …

Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets

N Shaikh, RK Linthoi, KV Swamy… - Journal of …, 2023 - Taylor & Francis
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 …

Design of novel ROCK inhibitors using fragment-based de novo drug design approach

H Arya, MS Coumar - Journal of Molecular Modeling, 2020 - Springer
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 …

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 …

[HTML][HTML] Repurposing of known drugs for COVID-19 using molecular docking and simulation analysis

P Bhanu, AS Setlur, K Chandrashekar, V Niranjan… - …, 2023 - ncbi.nlm.nih.gov
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 …

Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor

CM Nisha, A Kumar, A Vimal, BM Bai, D Pal… - Journal of Molecular …, 2016 - Elsevier
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 …