QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA

QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA

Using 84 structurally diverse and experimentally validated LSD1/KDM1A inhibitors, quantitative structure–activity relationship (QSAR) models were built by OECD requirements. In the QSAR analysis, certainly significant and understated pharmacophoric features were identified as critical for LSD1 inhib...

Full description

Bibliographic Details
Main Authors: Rahul D. Jawarkar, Ravindra L. Bakal, Nobendu Mukherjee, Arabinda Ghosh, Magdi E. A. Zaki, Sami A. AL-Hussain, Aamal A. Al-Mutairi, Abdul Samad, Ajaykumar Gandhi, Vijay H. Masand
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:Molecules
Subjects:
LSD1
KDM1A
QSAR
anticancer
molecular docking
MD simulation
Online Access:https://www.mdpi.com/1420-3049/27/15/4758

Internet

https://www.mdpi.com/1420-3049/27/15/4758

Similar Items