112 related articles for article (PubMed ID: 38285669)
1. Virtual screening and molecular dynamics investigations using natural compounds against autotaxin for the treatment of chronic pain.
Akhilesh ; Menon A; Agrawal S; Chouhan D; Gadepalli A; Das B; Kumar R; Singh N; Tiwari V
J Biomol Struct Dyn; 2024 Jan; ():1-21. PubMed ID: 38285669
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. 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]
4. Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches.
Rehman HM; Sajjad M; Ali MA; Gul R; Naveed M; Aslam MS; Shinwari K; Bhinder MA; Ghani MU; Saleem M; Rather MA; Ahmad I; Amin A
Int J Biol Macromol; 2023 May; 237():124169. PubMed ID: 36990409
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Discovery of novel IDO1/TDO2 dual inhibitors: a consensus Virtual screening approach with molecular dynamics simulations, and binding free energy analysis.
Hanif N; Sari S
J Biomol Struct Dyn; 2024 Mar; ():1-17. PubMed ID: 38498355
[TBL] [Abstract][Full Text] [Related]
7. Identification of new small molecule allosteric SHP2 inhibitor through pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation studies, synthesis and
Mitra R; Kumar S; Ayyannan SR
J Biomol Struct Dyn; 2023 Dec; ():1-20. PubMed ID: 38095360
[TBL] [Abstract][Full Text] [Related]
8. Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies.
Roy R; Sk MF; Jonniya NA; Poddar S; Kar P
J Biomol Struct Dyn; 2022 Sep; 40(14):6556-6568. PubMed ID: 33682642
[TBL] [Abstract][Full Text] [Related]
9. Identification of potential inhibitors against
Gaur V; Kumar N; Vyas A; Chowdhury D; Singh J; Bera S
J Biomol Struct Dyn; 2023 Dec; ():1-11. PubMed ID: 38149858
[TBL] [Abstract][Full Text] [Related]
10. Computational investigation of phytochemicals from
Omoboyowa DA; Singh G; Fatoki JO; Oyeneyin OE
J Biomol Struct Dyn; 2023; 41(12):5568-5582. PubMed ID: 35773777
[TBL] [Abstract][Full Text] [Related]
11. Identification of BACE-1 Inhibitors against Alzheimer's Disease through E-Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation Studies: An Insilco Approach.
Chidambaram K
Life (Basel); 2023 Apr; 13(4):. PubMed ID: 37109481
[TBL] [Abstract][Full Text] [Related]
12. Discovery of potent DNMT1 inhibitors against sickle cell disease using structural-based virtual screening, MM-GBSA and molecular dynamics simulation-based approaches.
Ala C; Joshi RP; Gupta P; Ramalingam S; Sankaranarayanan M
J Biomol Struct Dyn; 2024; 42(1):261-273. PubMed ID: 37061929
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Novel tumor necrosis factor-α (TNF-α) inhibitors from small molecule library screening for their therapeutic activity profiles against rheumatoid arthritis using target-driven approaches and binary QSAR models.
Zaka M; Abbasi BH; Durdagi S
J Biomol Struct Dyn; 2019 Jun; 37(9):2464-2476. PubMed ID: 30047845
[TBL] [Abstract][Full Text] [Related]
15. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M
Kapusta K; Kar S; Collins JT; Franklin LM; Kolodziejczyk W; Leszczynski J; Hill GA
J Biomol Struct Dyn; 2021 Oct; 39(17):6810-6827. PubMed ID: 32795148
[TBL] [Abstract][Full Text] [Related]
16. Assessing the inhibitory potential of anti-dengue compounds against Japanese encephalitis virus RNA dependent RNA polymerase: an in silico study.
Bajrai LH; Alandijany TA; Alsaady I; El-Daly MM; Tolah AM; Khateb AM; Dubey A; Dwivedi VD; Azhar EI
J Biomol Struct Dyn; 2023 Oct; ():1-17. PubMed ID: 37811742
[TBL] [Abstract][Full Text] [Related]
17. Screening of potential drug for Alzheimer's disease: a computational study with GSK-3 β inhibition through virtual screening, docking, and molecular dynamics simulation.
Elangovan ND; Dhanabalan AK; Gunasekaran K; Kandimalla R; Sankarganesh D
J Biomol Struct Dyn; 2021 Nov; 39(18):7065-7079. PubMed ID: 32779973
[TBL] [Abstract][Full Text] [Related]
18. Ligand-based pharmacophore modeling of TNF-α to design novel inhibitors using virtual screening and molecular dynamics.
Jade DD; Pandey R; Kumar R; Gupta D
J Biomol Struct Dyn; 2022 Mar; 40(4):1702-1718. PubMed ID: 33034255
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Computational identification and exploration of novel FGFR tyrosine kinase inhibitors for the treatment of cholangiocarcinoma.
Kaur A; Mandal D
J Biomol Struct Dyn; 2023 Oct; ():1-12. PubMed ID: 37897189
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]