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Pregled bibliografske jedinice broj: 1041714

Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents


Hadda, Taibi Ben; Rastija, Vesna; AlMalki, Faisal; Titi, Abderrahim; Touzani, Rachid; Mabkhot, Yahia N.; Khalid, Shah; Zarrouk, Abdelkader; Siddiqui, Bina S.
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents // Current Computer-Aided Drug Design (2019) doi:10.2174/1573409916666191226110029 (ostalo, prihvaćen)


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Naslov
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents

Autori
Hadda, Taibi Ben ; Rastija, Vesna ; AlMalki, Faisal ; Titi, Abderrahim ; Touzani, Rachid ; Mabkhot, Yahia N. ; Khalid, Shah ; Zarrouk, Abdelkader ; Siddiqui, Bina S.

Vrsta, podvrsta
Radovi u časopisima, ostalo

Izvornik
Current Computer-Aided Drug Design (2019)

Status rada
Prihvaćen

Ključne riječi
3-Hydroxy-indolin-2-ones ; POM analyses ; HIV antiviral activity ; Pharmacophore ; Molecular docking ; HIV-1 integrase

Sažetak
Background: Studies on the interaction between bioactive molecules and HIV-1 virus has been the focus of recent research in the scope of medicinal chemistry and pharmacology. Objective: Investigating the structural parameters and physic-chemical properties of elucidating and identifying of the antiviral pharmacophore sites. Method: A mixed computational Petra/Osiris/Molinspiration/DFT (POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of 22 3- hydroxy-indolin-2-one derivatives of diacetyl- L-tartaric acid and aromatic amines containing combined antiviral/antitumor/antibacterial pharmacophore sites. Molecular docking study was carried out with HIV-1 integrase (pdb ID: 5KGX) in order to provide information about interactions in the binding site of enzyme. Results: The POM analyses of physic-chemical properties and geometrical parameters of compounds 3a-5j, show that they are bearing a two combined (O, O)-pockets leading to a special platform which able to coordinate two transition metals. The increased activity of series 3a-5j, as compared to standard drugs, contains an (Osp2, O sp3, O sp2)-pharmacophore site. The increase of bioactivity from 4b (R1, R2 = H, H) to 3d (R1, R2 = 4-Br, 2-OCH3) could be attributed to the existence of pi-charge transfer from para-bromo-phenyl to its amid group (COδ---NHδ+). Similar to the indole-based reference ligand (pdb: 7SK), compound 3d forms hydrogen bonding interactions between the residues Glu170, Thr174 and His171 of HIV-1 integrase in catalytic core domain of enzyme. Conclusion: Study confirmed the importance of oxygen atoms, especially from the methoxy group of the phenyl ring, and electrophilic amide nitrogen atom for formation of interactions.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Ustanove
Fakultet agrobiotehničkih znanosti Osijek

Profili:

Avatar Url Vesna Rastija (autor)

Citiraj ovu publikaciju

Hadda, Taibi Ben; Rastija, Vesna; AlMalki, Faisal; Titi, Abderrahim; Touzani, Rachid; Mabkhot, Yahia N.; Khalid, Shah; Zarrouk, Abdelkader; Siddiqui, Bina S.
Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents // Current Computer-Aided Drug Design (2019) doi:10.2174/1573409916666191226110029 (ostalo, prihvaćen)
Hadda, T., Rastija, V., AlMalki, F., Titi, A., Touzani, R., Mabkhot, Y., Khalid, S., Zarrouk, A. & Siddiqui, B. (2019) Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents. Prihvaćen za objavljivanje u Current Computer-Aided Drug Design. [Preprint] doi:10.2174/1573409916666191226110029.
@unknown{unknown, year = {2019}, DOI = {10.2174/1573409916666191226110029}, keywords = {3-Hydroxy-indolin-2-ones, POM analyses, HIV antiviral activity, Pharmacophore, Molecular docking, HIV-1 integrase}, journal = {Current Computer-Aided Drug Design}, doi = {10.2174/1573409916666191226110029}, title = {Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents}, keyword = {3-Hydroxy-indolin-2-ones, POM analyses, HIV antiviral activity, Pharmacophore, Molecular docking, HIV-1 integrase} }

Časopis indeksira:


  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
  • Scopus
  • MEDLINE


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