135 related articles for article (PubMed ID: 37038705)
1. A deep learning and docking simulation-based virtual screening strategy enables the rapid identification of HIF-1α pathway activators from a marine natural product database.
A R N; G K R
J Biomol Struct Dyn; 2024; 42(2):629-651. PubMed ID: 37038705
[TBL] [Abstract][Full Text] [Related]
2. Discovery of novel PARP-1 inhibitors using tandem
Bhatnagar A; Nath V; Kumar N; Kumar V
J Biomol Struct Dyn; 2024 Apr; 42(7):3396-3409. PubMed ID: 37216358
[TBL] [Abstract][Full Text] [Related]
3. Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products.
Luo L; Zhong A; Wang Q; Zheng T
Mar Drugs; 2021 Dec; 20(1):. PubMed ID: 35049884
[TBL] [Abstract][Full Text] [Related]
4. Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD.
Bouback TA; Pokhrel S; Albeshri A; Aljohani AM; Samad A; Alam R; Hossen MS; Al-Ghamdi K; Talukder MEK; Ahammad F; Qadri I; Simal-Gandara J
Molecules; 2021 Aug; 26(16):. PubMed ID: 34443556
[TBL] [Abstract][Full Text] [Related]
5. Screening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation.
Hou J; Zou Q; Wang Y; Gao Q; Yao W; Yao Q; Zhang J
J Biomol Struct Dyn; 2019 Aug; 37(12):3135-3149. PubMed ID: 30079817
[TBL] [Abstract][Full Text] [Related]
6. A combination strategy of structure-based virtual screening, MM-GBSA, cross docking, molecular dynamics and metadynamics simulations used to investigate natural compounds as potent and specific inhibitors of tumor linked human carbonic anhydrase IX.
Chahal V; Kakkar R
J Biomol Struct Dyn; 2023; 41(12):5465-5480. PubMed ID: 35735269
[TBL] [Abstract][Full Text] [Related]
7.
Teli MK; Kumar S; Yadav DK; Kim MH
J Biomol Struct Dyn; 2021 Feb; 39(2):703-717. PubMed ID: 31914862
[TBL] [Abstract][Full Text] [Related]
8. Identification of Four New Chemical Series of Small Drug-Like Natural Products as Potential Neuropilin-1 Inhibitors by Structure-Based Virtual Screening: Pharmacophore-Based Molecular Docking and Dynamics Simulation.
Sabki A; Khelifi L; Kameli A; Baali S
Chem Biodivers; 2023 Mar; 20(3):e202200933. PubMed ID: 36799050
[TBL] [Abstract][Full Text] [Related]
9. Discovery of natural 15-LOX small molecule inhibitors from Chinese herbal medicine using virtual Screening, biological evaluation and molecular dynamics studies.
Li Y; Zhang Y; Wu X; Gao Y; Guo J; Tian Y; Lin Z; Wang X
Bioorg Chem; 2021 Oct; 115():105197. PubMed ID: 34426159
[TBL] [Abstract][Full Text] [Related]
10. Exploration of comprehensive marine natural products database against dengue viral non-structural protein 1 using high-throughput computational studies.
Bhat BA; Algaissi A; Khamjan NA; Dar TUH; Dar SA; Varadharajan V; Qasir NA; Lohani M
J Biomol Struct Dyn; 2024 Jan; ():1-10. PubMed ID: 38165485
[TBL] [Abstract][Full Text] [Related]
11. Pharmacophore model-aided virtual screening combined with comparative molecular docking and molecular dynamics for identification of marine natural products as SARS-CoV-2 papain-like protease inhibitors.
Thangavel N; Albratty M
Arab J Chem; 2022 Dec; 15(12):104334. PubMed ID: 36246784
[TBL] [Abstract][Full Text] [Related]
12. Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease.
Joshi T; Joshi T; Pundir H; Sharma P; Mathpal S; Chandra S
J Biomol Struct Dyn; 2021 Oct; 39(17):6728-6746. PubMed ID: 32752947
[TBL] [Abstract][Full Text] [Related]
13. Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases.
Kumar BK; Faheem ; Sekhar KVGC; Ojha R; Prajapati VK; Pai A; Murugesan S
J Biomol Struct Dyn; 2022 Feb; 40(3):1363-1386. PubMed ID: 32981461
[TBL] [Abstract][Full Text] [Related]
14. Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics.
Akhilesh ; Baidya ATK; Uniyal A; Das B; Kumar R; Tiwari V
J Biomol Struct Dyn; 2022; 40(23):12472-12490. PubMed ID: 34519252
[TBL] [Abstract][Full Text] [Related]
15. Computational identification of drug-like marine natural products as potential RNA polymerase inhibitors against Nipah virus.
Abduljalil JM; Elfiky AA; Sayed ETA; AlKhazindar MM
Comput Biol Chem; 2023 Jun; 104():107850. PubMed ID: 36907056
[TBL] [Abstract][Full Text] [Related]
16. From Myricetin to the Discovery of Novel Natural Human ENPP1 Inhibitors: A Virtual Screening, Molecular Docking, Molecular Dynamics Simulation, and MM/GBSA Study.
Song S; Shao Z
Molecules; 2022 Sep; 27(19):. PubMed ID: 36234712
[TBL] [Abstract][Full Text] [Related]
17. Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors.
Hu Y; Zhou L; Zhu X; Dai D; Bao Y; Qiu Y
J Biomol Struct Dyn; 2019 Jul; 37(10):2703-2715. PubMed ID: 30052133
[TBL] [Abstract][Full Text] [Related]
18. Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors.
Uniyal A; Mahapatra MK; Tiwari V; Sandhir R; Kumar R
J Biomol Struct Dyn; 2022 May; 40(8):3609-3625. PubMed ID: 33226303
[TBL] [Abstract][Full Text] [Related]
19. In silico identification of prolyl hydroxylase inhibitor by per-residue energy decomposition-based pharmacophore approach.
Teli MK; Kumar S; Yadav DK; Kim MH
J Cell Biochem; 2021 Apr; ():. PubMed ID: 33871074
[TBL] [Abstract][Full Text] [Related]
20. Identification of potential target endoribonuclease NSP15 inhibitors of SARS-COV-2 from natural products through high-throughput virtual screening and molecular dynamics simulation.
Hu LC; Ding CH; Li HY; Li ZZ; Chen Y; Li LP; Li WZ; Liu WS
J Food Biochem; 2022 May; 46(5):e14085. PubMed ID: 35128681
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]