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Pregled bibliografske jedinice broj: 1102378

Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations


Gurushankar, Krishnamurti; Rimac, Hrvoje; Potemkin, Vladimir; Grishina, Maria
Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations // Journal of molecular structure, 1230 (2021), 129925, 8 doi:10.1016/j.molstruc.2021.129925 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1102378 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations

Autori
Gurushankar, Krishnamurti ; Rimac, Hrvoje ; Potemkin, Vladimir ; Grishina, Maria

Izvornik
Journal of molecular structure (0022-2860) 1230 (2021); 129925, 8

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
D. stramonium ; D. metel L ; Baimantuoluoamide A ; Baimantuoluoamide B ; ChemoSophia ; CDK4 ; MM/GBSA ; 3D/4D QSAR ; Molecular Dynamics ; Molecular Docking

Sažetak
CDK4 is an enzyme often associated with various forms of cancer. Since an abnormal function of the CDK4-cyclin D1 protein complex can play a pivotal role in causing various types of cancer, CDK4 is considered an important therapeutic target. Traditionally, herbal medicines have played a vital role in the treatment of many diseases and ailments. Likewise, D. stramonium, Solanaceae, possesses the cytotoxic, anti-inflammatory, anti-viral, antibacterial, antioxidant, analgesic, antiulcer, and insecticidal properties which are a result of its phytoconstituents. Baimantuoluoamide A and baimantuoluoamide B are newly isolated Datura metel L. phytoconstituents, whose molecular interactions are still unknown. Additionally, an experimentally determined crystal structure of baimantuoluoamide A and baimantuoluoamide B bound to CDK4 has not yet been reported. Thus, this study aimed to identify the residues in the baimantuoluoamide A and baimantuoluoamide B-CDK4 binding interface. For this purpose, molecular docking, molecular dynamics (MD) simulations and the MM/GBSA method to identify the binding modes and crucial residues were employed. The results obtained in the current study will provide valuable guidelines for developing novel potent and selective CDK4 inhibitors.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Farmacija



POVEZANOST RADA


Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb

Profili:

Avatar Url Hrvoje Rimac (autor)

Citiraj ovu publikaciju

Gurushankar, Krishnamurti; Rimac, Hrvoje; Potemkin, Vladimir; Grishina, Maria
Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations // Journal of molecular structure, 1230 (2021), 129925, 8 doi:10.1016/j.molstruc.2021.129925 (međunarodna recenzija, članak, znanstveni)
Gurushankar, K., Rimac, H., Potemkin, V. & Grishina, M. (2021) Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations. Journal of molecular structure, 1230, 129925, 8 doi:10.1016/j.molstruc.2021.129925.
@article{article, year = {2021}, pages = {8}, DOI = {10.1016/j.molstruc.2021.129925}, chapter = {129925}, keywords = {D. stramonium, D. metel L, Baimantuoluoamide A, Baimantuoluoamide B, ChemoSophia, CDK4, MM/GBSA, 3D/4D QSAR, Molecular Dynamics, Molecular Docking}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2021.129925}, volume = {1230}, issn = {0022-2860}, title = {Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations}, keyword = {D. stramonium, D. metel L, Baimantuoluoamide A, Baimantuoluoamide B, ChemoSophia, CDK4, MM/GBSA, 3D/4D QSAR, Molecular Dynamics, Molecular Docking}, chapternumber = {129925} }
@article{article, year = {2021}, pages = {8}, DOI = {10.1016/j.molstruc.2021.129925}, chapter = {129925}, keywords = {D. stramonium, D. metel L, Baimantuoluoamide A, Baimantuoluoamide B, ChemoSophia, CDK4, MM/GBSA, 3D/4D QSAR, Molecular Dynamics, Molecular Docking}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2021.129925}, volume = {1230}, issn = {0022-2860}, title = {Investigation of the newly characterized baimantuoluoamide A and baimantuoluoamideB alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations}, keyword = {D. stramonium, D. metel L, Baimantuoluoamide A, Baimantuoluoamide B, ChemoSophia, CDK4, MM/GBSA, 3D/4D QSAR, Molecular Dynamics, Molecular Docking}, chapternumber = {129925} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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