Molecular simulations of Taxawallin I inside classical taxol binding site of β-tubulin.
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.
Department of Pharmacy, University of Peshawar, Peshawar 25120, Pakistan. inam_marwat333@yahoo.com
Inamullah
I
Khan
Muhammad
M
Nisar
Manzoor
M
Ahmad
Hamidullah
H
Shah
Zafar
Z
Iqbal
Muhammad
M
Saeed
Syed Muhammad Ashhad
SM
Halimi
Waqar Ahmad
WA
Kaleem
Mughal
M
Qayum
Akhter
A
Aman
Syed Muhammad
SM
Abdullah
D000972:Antineoplastic Agents, Phytogenic / Q000302:isolation & purification / Q000494:pharmacology* / Q000627:therapeutic use; D001665:Binding Sites; D045744:Cell Line, Tumor; D056945:Hep G2 Cells; D006801:Humans; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009369:Neoplasms / Q000737:chemistry / Q000188:drug therapy*; D017239:Paclitaxel / Q000737:chemistry; D008517:Phytotherapy; D024301:Plant Bark; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology* / Q000627:therapeutic use; D011485:Protein Binding; D043823:Taxoids / Q000302:isolation & purification* / Q000494:pharmacology / Q000627:therapeutic use; D020946:Taxus / Q000737:chemistry*; D014404:Tubulin / Q000737:chemistry*
D000972:Antineoplastic Agents, Phytogenic; D010936:Plant Extracts; D043823:Taxoids; D014404:Tubulin; C560470:taxawallin I; D017239:Paclitaxel