3D-QSAR, molecular dynamics simulations and molecular docking studies of benzoxazepine moiety as mTOR inhibitor for the treatment of lung cancer
According to WHO statistics, lung cancer is one of the leading causes of death among all
other types of cancer. Many genes get mutated in lung cancer but involvement of EGFR and …
other types of cancer. Many genes get mutated in lung cancer but involvement of EGFR and …
In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics …
C Hanwarinroj, P Thongdee, D Sukchit… - Journal of Molecular …, 2022 - Elsevier
Serine/threonine protein kinase B (PknB) is essential to Mycobacterium tuberculosis (M.
tuberculosis) cell division and metabolism and a potential anti-tuberculosis drug target. Here …
tuberculosis) cell division and metabolism and a potential anti-tuberculosis drug target. Here …
Computational and retrosynthetic investigation of isoxazole‐bearing chalcones as antioxidant activate compounds
Abstract Peroxiredoxin 5 (1HD2) is an antioxidant enzyme that catalyzes the decrease of
peroxide, and act as a regulator of Redox signaling. It is a potential target for working on …
peroxide, and act as a regulator of Redox signaling. It is a potential target for working on …
Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations …
F Wang, W Yang, H Liu, B Zhou - Journal of Biomolecular Structure …, 2022 - Taylor & Francis
Epidermal growth factor receptor (EGFR) is a promising target for the treatment of different
types of malignant tumors. Therefore, a combined molecular modeling study was performed …
types of malignant tumors. Therefore, a combined molecular modeling study was performed …
3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors
Cancer is a second major disease after metabolic disorders where the number of cases of
death is increasing gradually. Mammalian target of rapamycin (mTOR) is one of the most …
death is increasing gradually. Mammalian target of rapamycin (mTOR) is one of the most …
Molecular modeling study for the design of novel peroxisome proliferator-activated receptor gamma agonists using 3D-QSAR and molecular docking
Y Jian, Y He, J Yang, W Han, X Zhai, Y Zhao… - International journal of …, 2018 - mdpi.com
Type 2 diabetes is becoming a global pandemic disease. As an important target for the
generation and development of diabetes mellitus, peroxisome proliferator-activated receptor …
generation and development of diabetes mellitus, peroxisome proliferator-activated receptor …
3D-QSAR studies on 5-hydroxy-6-oxo-1, 6-dihydropyrimidine-4-carboxamide derivatives as HIV-1 integrase inhibitors
HIV integrase enzyme is well established potential target for antiretroviral therapy since a
decade. Resistance to drugs (Raltegravir and Elvitegravir) used as HIV integrase inhibitors …
decade. Resistance to drugs (Raltegravir and Elvitegravir) used as HIV integrase inhibitors …
3D-QSAR and molecular docking studies on HIV protease inhibitors
J Tong, Y Wu, M Bai, P Zhan - Journal of Molecular Structure, 2017 - Elsevier
In order to well understand the chemical-biological interactions governing their activities
toward HIV protease activity, QSAR models of 34 cyclic-urea derivatives with inhibitory HIV …
toward HIV protease activity, QSAR models of 34 cyclic-urea derivatives with inhibitory HIV …
Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics …
R Haloui, A Ballari, M Errebbane, K Mkhayar… - …, 2024 - Wiley Online Library
In this work, we performed a 3D‐QSAR study on a dataset of benzimidazole‐indazole‐
derived molecules reported as FLT3 inhibitors for the treatment of acute myeloid leukemia …
derived molecules reported as FLT3 inhibitors for the treatment of acute myeloid leukemia …
Property/activity relationships and drug likeness for pyrimidine derivatives as serine/threonine protein Kinase B inhibitors
The equilibrium geometry and electronic structures of the pyrimidine, were determined and
analyzed with ab initio/HF, and DFT method. In the present work, the calculated values …
analyzed with ab initio/HF, and DFT method. In the present work, the calculated values …