Results 111 to 120 of about 7,414 (156)

2D/3D-QSAR Model Development Based on a Quinoline Pharmacophoric Core for the Inhibition of Plasmodium falciparum: An In Silico Approach with Experimental Validation. [PDF]

Pharmaceuticals (Basel)
Lorca M, Muscia GC, Pérez-Benavente S, Bautista JM, Acosta A, González C, Sabadini G, Mella J, Asís SE, Mellado M.   +9 more
europepmc   +1 more source

ACE inhibitors from <i>Suaeda salsa</i>: 3D-QSAR modeling, metabolomics, molecular docking and molecular dynamics simulations. [PDF]

In Silico Pharmacol
Yue G, Gu H, Zhang K, Song Y, Hao Y.
europepmc   +1 more source

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry. [PDF]

Heliyon
Rudresh BB, Tater AK, Barot V, Patel N, Desai A, Mitra S, Deshpande A.   +6 more
europepmc   +1 more source

3D-QSAR and Molecular Dynamics Study of Isoxazole Derivatives to Identify the Structural Requirements for Farnesoid X Receptor (FXR) Agonists. [PDF]

Molecules
Yan D, Yang Y, Shen H, Liu Z, Yao K, Liu Q.   +5 more
europepmc   +1 more source

3D-QSAR Modeling on 2-Pyrimidine Carbohydrazides as Utrophin Modulators for the Treatment of Duchenne Muscular Dystrophy by Combining CoMFA, CoMSIA, and Molecular Docking Studies. [PDF]

ACS Omega
Mahmoudzadeh Laki R, Pourbasheer E.
europepmc   +1 more source

Evaluation of antibacterial, cytotoxicity, and apoptosis activity of novel chromene-sulfonamide hybrids synthesized under solvent-free conditions and 3D-QSAR modeling studies. [PDF]

Sci Rep
Ghomashi S, Ghomashi R, Damavandi MS, Fakhar Z, Mousavi SY, Salari-Jazi A, Gharaghani S, Massah AR.   +7 more
europepmc   +1 more source

Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies. [PDF]

In Silico Pharmacol
Kumar H, Datusalia AK, Khatik GL.
europepmc   +1 more source

Quinoline-based Schiff bases as possible antidiabetic agents: ligand-based pharmacophore modeling, 3D QSAR, docking, and molecular dynamics simulations study. [PDF]

RSC Med Chem
Ranade SD, Alegaon SG, Khatib NA, Gharge S, Kavalapure RS.   +4 more
europepmc   +1 more source

Design of new molecules against cervical cancer using DFT, theoretical spectroscopy, 2D/3D-QSAR, molecular docking, pharmacophore and ADMET investigations. [PDF]

Heliyon
El Rhabori S, El Aissouq A, Daoui O, Elkhattabi S, Chtita S, Khalil F.   +5 more
europepmc   +1 more source

Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations. [PDF]

BMC Chem
Qandeel BM, Mowafy S, Abouzid K, Farag NA.   +3 more
europepmc   +1 more source