过去一年中添加的文章，按日期排序
Structure-based virtual screening of Philippine natural products to discover novel inhibitors against mycobacterium leprae MurE ligase
VB Hsiao, JBC Sablan - 2026 - animorepository.dlsu.edu.ph
25 天前 - … and residue conservation analysis were carried out, followed by homology
modeling of MurE, docking studies, molecular dynamic simulations, and network analysis. The …
modeling of MurE, docking studies, molecular dynamic simulations, and network analysis. The …
[HTML][HTML] Structure-Based Virtual Screening, ADMET Properties Prediction and Molecular Dynamics Studies Reveal Potential Inhibitors of Mycoplasma pneumoniae …
S Li, Y Zhou, Y Yan, Y Qin, Q Weng, L Sun - Life, 2024 - mdpi.com
34 天前 - … The compound 6 is from the natural product database, which has good … drug
research and development [46]. We used a structure-based virtual screening method to screen …
research and development [46]. We used a structure-based virtual screening method to screen …
… for Alzheimer's: In-Silico Screening of Phytochemicals from Asian Medicinal Plants: CyPD Inhibition for Alzheimer's: In-Silico Screening of Phytochemicals from Asian …
35 天前 - … After the virtual screening process, 11 molecules were … In this work, structure-based
pharmacophore model was … is common in molecular dynamics simulations due to thermal …
pharmacophore model was … is common in molecular dynamics simulations due to thermal …
Structure-Based Virtual Screening Identifying Novel FOXM1 Inhibitors as the Lead Compounds for Glioblastoma.
K Swati, R Srivastava, K Agrawal… - Recent Patents on …, 2024 - europepmc.org
47 天前 - … research, the objective was to perform structure-based in silico screening with the
aim of identifying natural … FOXM1-natural compound complex using molecular dynamics (MD) …
aim of identifying natural … FOXM1-natural compound complex using molecular dynamics (MD) …
[HTML][HTML] α-Glucosidase inhibitory potential of Oroxylum indicum using molecular docking, molecular dynamics, and in vitro evaluation
S Bhaumik, A Sarkar, S Debnath, B Debnath… - Saudi Pharmaceutical …, 2024 - Elsevier
53 天前 - … study provides promising insights into the use of natural … In the present study,
structure-based virtual screening of a … For structure-based VS, validation of the docking protocol …
structure-based virtual screening of a … For structure-based VS, validation of the docking protocol …
The artificial neural network selects saccharides from natural sources a promise for potential FimH inhibitor to prevent UTI infections
M Dhanalakshmi, M Pandya, D Sruthi, KR Jinuraj… - In Silico …, 2024 - Springer
54 天前 - … -based virtual screening. Docking was used for the structure-based virtual screening
and molecular dynamic simulation for validation. The result revealed that the predicted …
and molecular dynamic simulation for validation. The result revealed that the predicted …
Discovery of natural dual inhibitors from ZINC database targeting thymic stromal lymphopoietin (TSLP) and interleukin-33 (IL-33) as potential anti-allergy agents
55 天前 - … Molecular dynamics simulations utilizing GROMACS and binding free energy … In
previous studies (Adamu et al. 2021a, b), we conducted structure-based virtual screening of …
previous studies (Adamu et al. 2021a, b), we conducted structure-based virtual screening of …
Structure-based virtual screening of mangiferin derivatives with antidiabetic action: a molecular docking and dynamics study and MPO-based drug-likeness approach
FF da Silva Lopes, FNM Lúcio, MN da Rocha… - 3 Biotech, 2024 - Springer
62 天前 - … of this study is to evaluate the inhibitory potential of natural … commonly used in
molecular modeling studies to achieve the … For all the molecular dynamics simulations, the energy …
molecular modeling studies to achieve the … For all the molecular dynamics simulations, the energy …
Computational Approaches for the Discovery of New Drugs for Inflammatory and Infectious Diseases
V Dalal, S Biswas - Computational Approaches in Biotechnology …, 2024 - taylorfrancis.com
63 天前 - … each step of structurebased drug design, along with case studies in inflammatory and
… to perform virtual screening, molecular dynamics, and binding free energy analysis. There …
… to perform virtual screening, molecular dynamics, and binding free energy analysis. There …
Identification of new potential cyclooxygenase-2 inhibitors via structure-based virtual screening, molecular dynamics and pharmacokinetic modelling
I DERARDJA, R REBAI, ME TOUMI, FF KEBAILI… - 2024 - sciforum.net
73 天前 - … The aim of the present study is to identify new natural compounds that act
against cyclooxygenase-2 (COX-2), one of the main anti-inflammatory targets, by means of …
against cyclooxygenase-2 (COX-2), one of the main anti-inflammatory targets, by means of …