Search Result "DFT-simulation"
Combined Virtual Screening, DFT Calculations and Molecular Dynamics Simulations to Discovery of Potent MMP-9 Inhibitors
Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 892-903
Author(s): Hamed Bahrami,Hafezeh Salehabadi,Zahra Nazari,Massoud Amanlou
Exploration of Luteolin as Potential Anti-COVID-19 Agent: MolecularDocking, Molecular Dynamic Simulation, ADMET and DFT Analysis
Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 8 Year: 2022 Page: 741-756
Author(s): Waseem Ahmad Ansari,Tanveer Ahamad,Mohsin Ali Khan,Zaw Ali Khan,Mohammad Faheem Khan
Three Major Phosphoacceptor Sites in HIV-1 Capsid Protein Enhances its Structural Stability and Resistance Against the Inhibitor: Explication Through Molecular Dynamics Simulation, Molecular Docking and DFT Analysis
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 1 Year: 2020 Page: 41-54
Author(s): Nouman Rasool,Waqar Hussain
Design, Molecular Modeling, MD Simulations, Essential Dynamics, ADMET, DFT,Synthesis, Anti-proliferative, and Apoptotic Evaluations of a New Anti-VEGFR-2Nicotinamide Analogue
Journal: Current Pharmaceutical Design
Volume: 29 Issue: 36 Year: 2023 Page: 2902-2920
Author(s): Ibrahim H. Eissa,Eslam B. Elkaeed,Reda G. Yousef,Bshra A. Alsfouk,Heba S.A. Elzahabi,Ibrahim M. Ibrahim,Ahmed M. Metwaly,Dalal Z. Husein
Computational Insight into the Mechanism of Action of DNA GyraseInhibitors; Revealing a New Mechanism
Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 3 Year: 2024 Page: 224-235
Author(s): Muhammed Tilahun Muhammed
Computation-Assisted Disconnection Approach for the Synthesis of Neoantimycins, 15-Membered Macrocyclic Depsipeptides
Journal: Current Organic Synthesis
Volume: 14 Issue: 2 Year: 2017 Page: 299-308
Author(s): Shuhei Yamakoshi,Masako Okamoto,Hiroaki Sawamoto,Yuuki Arai,Eiji Kawanishi,Michiko Sasaki,Kei Takeda
Molecular Dynamics Simulation and DFT Study to Predict the Refractive Index of Intermediates in the Paal-Knorr Pyrrole Synthesis
Journal: Letters in Organic Chemistry
Volume: 14 Issue: 2 Year: 2017 Page: 120-127
Author(s): Mohsen Sargolzaei,Esmaiel Soleimani,Mahdi Afshar
Dynamic Simulation, Docking and DFT Studies Applied to a Set of Anti-Acetylcholinesterase Inhibitors in the enzyme β-Secretase (BACE-1): An Important Therapeutic Target in Alzheimer's Disease
Journal: Current Computer-Aided Drug Design
Volume: 13 Issue: 4 Year: 2017 Page: 266-274
Author(s): Edeildo F. Silva-Junior,Paulo H. Barcellos Franca,Lucindo J. Quintans-Junior,Francisco J. B. Mendonca-Junior,Luciana Scotti,Marcus T. Scotti,Thiago M. de Aquino,Joao X. de Araujo-Junior
Identification of Hydroxamic Acid Based Selective HDAC1 Inhibitors: Computer Aided Drug Design Studies
Journal: Current Computer-Aided Drug Design
Volume: 15 Issue: 2 Year: 2019 Page: 145-166
Author(s): Preeti Patel,Vijay K. Patel,Avineesh Singh,Talha Jawaid,Mehnaz Kamal,Harish Rajak
Molecular Docking, DFT Studies and ADMET Simulations for Evaluating Already Approved FDA Drugs as Inhibitors for SARS-Cov-2 RNADependent Polymerase
Journal: Letters in Drug Design & Discovery
Volume: 18 Issue: 7 Year: 2021 Page: 674-685
Author(s): Manos C. Vlasiou,Kyriakos I. Ioannou,Kyriaki S. Pafiti