Molecular simulations of Taxawallin I inside classical taxol binding site of β-tubulin.
| Title: | Molecular simulations of Taxawallin I inside classical taxol binding site of β-tubulin. |
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| Authors: | Khan I; Department of Pharmacy, University of Peshawar, Peshawar 25120, Pakistan. inam_marwat333@yahoo.com; Nisar M; Ahmad M; Shah H; Iqbal Z; Saeed M; Halimi SM; Kaleem WA; Qayum M; Aman A; Abdullah SM |
| Source: | Fitoterapia [Fitoterapia] 2011 Mar; Vol. 82 (2), pp. 276-81. Date of Electronic Publication: 2010 Oct 20. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Elsevier Country of Publication: Netherlands NLM ID: 16930290R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-6971 (Electronic) Linking ISSN: 0367326X NLM ISO Abbreviation: Fitoterapia Subsets: MEDLINE |
| Imprint Name(s): | Publication: 1999- : [Amsterdam] : Elsevier; Original Publication: Milano : Inverni & Della Beffa S.p.A. |
| MeSH Terms: | Antineoplastic Agents, Phytogenic/*pharmacology ; Neoplasms/*drug therapy ; Plant Extracts/*pharmacology ; Taxoids/*isolation & purification ; Taxus/*chemistry ; Tubulin/*chemistry; Antineoplastic Agents, Phytogenic/isolation & purification ; Antineoplastic Agents, Phytogenic/therapeutic use ; Neoplasms/chemistry ; Paclitaxel/chemistry ; Plant Extracts/chemistry ; Plant Extracts/therapeutic use ; Taxoids/pharmacology ; Taxoids/therapeutic use ; Binding Sites ; Cell Line, Tumor ; Hep G2 Cells ; Humans ; Molecular Dynamics Simulation ; Molecular Structure ; Phytotherapy ; Plant Bark ; Protein Binding |
| Abstract: | A new taxoid Taxawallin I (1) along with two known taxoids (2-3) were isolated from methanolic bark extract of Taxus wallichiana Zucc. Structural characterization was confirmed by mass and NMR spectral techniques. Taxawallin I exhibited significant in-vitro anticancer activity against HepG2, A498, NCI-H226 and MDR 2780AD cancer lines. Tubulin binding assay was performed to assess its tubulin binding activity. Molecular docking analysis was performed to study the potential binding mode inside the taxol binding site of β-tubulin.; (Copyright © 2010 Elsevier B.V. All rights reserved.) |
| Substance Nomenclature: | 0 (Antineoplastic Agents, Phytogenic); 0 (Plant Extracts); 0 (Taxoids); 0 (Tubulin); 0 (taxawallin I); P88XT4IS4D (Paclitaxel) |
| Entry Date(s): | Date Created: 20101026 Date Completed: 20110824 Latest Revision: 20151119 |
| Update Code: | 20260130 |
| DOI: | 10.1016/j.fitote.2010.10.011 |
| PMID: | 20969934 |
| Database: | MEDLINE |
Journal Article