A new cytotoxic dimeric sesquiterpene isolated from inula racemosa hook. F. (root): In vitro and in silico analyses

Rama Tyagi; Perwez Alam; Md Tabish Rehman; Mohamed Fahad Alajmi; Afzal Hussain; Saima Amin; Mohd Mujeeb; Showkat R. Mir

doi:10.3390/separations8010002

A new cytotoxic dimeric sesquiterpene isolated from inula racemosa hook. F. (root): In vitro and in silico analyses

Rama Tyagi
, Perwez Alam
, Md Tabish Rehman
, Mohamed Fahad Alajmi
, Afzal Hussain
, Saima Amin
, Mohd Mujeeb
, Showkat R. Mir

Jamia Hamdard University
King Saud University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

A new dimeric sesquiterpene named disesquicin (compound 1) was isolated from Inula racemosa roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound 1, when tested on different human cancer cell lines, showed marked cytotoxic activity (IC₅₀ (µg/mL): 5.99 (MDA-MB), 9.10 (HeLa), and 12.47 (A549)). Docking study revealed that it binds at the catalytic domain of PLK-1 and interacts with catalytic site residues Leu59, Gly60, Lys61, Gly62, Cys67, Ala80, Lys82, Leu130, Arg136, Ser137, Leu139, Glu140, Lys178, Gly180, Asn181, Phe183, and Asp194. The binding of compound 1 to PLK-1 is spontaneous in nature as evident by a free energy of—8.930 kcal mol⁻¹, corresponding to a binding affinity of 3.54 × 10⁶ M⁻¹ . Results showed that compound 1 exhibited cytotoxic potential that was further confirmed by in vivo investigations.

Original language	English
Article number	2
Pages (from-to)	1-14
Number of pages	14
Journal	Separations
Volume	8
Issue number	1
DOIs	https://doi.org/10.3390/separations8010002
State	Published - 2021
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Cytotoxicity
Dimeric sesquiterpene
Disesquicin
Inula racemosa
Molecular docking
Simulation

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10.3390/separations8010002

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@article{8e14190572bf4236a819b6ee1a02971f,

title = "A new cytotoxic dimeric sesquiterpene isolated from inula racemosa hook. F. (root): In vitro and in silico analyses",

abstract = "A new dimeric sesquiterpene named disesquicin (compound 1) was isolated from Inula racemosa roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound 1, when tested on different human cancer cell lines, showed marked cytotoxic activity (IC50 (µg/mL): 5.99 (MDA-MB), 9.10 (HeLa), and 12.47 (A549)). Docking study revealed that it binds at the catalytic domain of PLK-1 and interacts with catalytic site residues Leu59, Gly60, Lys61, Gly62, Cys67, Ala80, Lys82, Leu130, Arg136, Ser137, Leu139, Glu140, Lys178, Gly180, Asn181, Phe183, and Asp194. The binding of compound 1 to PLK-1 is spontaneous in nature as evident by a free energy of—8.930 kcal mol−1, corresponding to a binding affinity of 3.54 × 106 M−1 . Results showed that compound 1 exhibited cytotoxic potential that was further confirmed by in vivo investigations.",

keywords = "Cytotoxicity, Dimeric sesquiterpene, Disesquicin, Inula racemosa, Molecular docking, Simulation",

author = "Rama Tyagi and Perwez Alam and Rehman, \{Md Tabish\} and Alajmi, \{Mohamed Fahad\} and Afzal Hussain and Saima Amin and Mohd Mujeeb and Mir, \{Showkat R.\}",

note = "Publisher Copyright: {\textcopyright} 2020 by the authors. Li-censee MDPI, Basel, Switzerland.",

year = "2021",

doi = "10.3390/separations8010002",

language = "English",

volume = "8",

pages = "1--14",

journal = "Separations",

issn = "2297-8739",

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T1 - A new cytotoxic dimeric sesquiterpene isolated from inula racemosa hook. F. (root)

T2 - In vitro and in silico analyses

AU - Tyagi, Rama

AU - Alam, Perwez

AU - Rehman, Md Tabish

AU - Alajmi, Mohamed Fahad

AU - Hussain, Afzal

AU - Amin, Saima

AU - Mujeeb, Mohd

AU - Mir, Showkat R.

PY - 2021

Y1 - 2021

N2 - A new dimeric sesquiterpene named disesquicin (compound 1) was isolated from Inula racemosa roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound 1, when tested on different human cancer cell lines, showed marked cytotoxic activity (IC50 (µg/mL): 5.99 (MDA-MB), 9.10 (HeLa), and 12.47 (A549)). Docking study revealed that it binds at the catalytic domain of PLK-1 and interacts with catalytic site residues Leu59, Gly60, Lys61, Gly62, Cys67, Ala80, Lys82, Leu130, Arg136, Ser137, Leu139, Glu140, Lys178, Gly180, Asn181, Phe183, and Asp194. The binding of compound 1 to PLK-1 is spontaneous in nature as evident by a free energy of—8.930 kcal mol−1, corresponding to a binding affinity of 3.54 × 106 M−1 . Results showed that compound 1 exhibited cytotoxic potential that was further confirmed by in vivo investigations.

AB - A new dimeric sesquiterpene named disesquicin (compound 1) was isolated from Inula racemosa roots by normal-phase MPLC (Medium Pressure Liquid Chromatography), and its structure was established by using extensive spectral analysis. Compound 1, when tested on different human cancer cell lines, showed marked cytotoxic activity (IC50 (µg/mL): 5.99 (MDA-MB), 9.10 (HeLa), and 12.47 (A549)). Docking study revealed that it binds at the catalytic domain of PLK-1 and interacts with catalytic site residues Leu59, Gly60, Lys61, Gly62, Cys67, Ala80, Lys82, Leu130, Arg136, Ser137, Leu139, Glu140, Lys178, Gly180, Asn181, Phe183, and Asp194. The binding of compound 1 to PLK-1 is spontaneous in nature as evident by a free energy of—8.930 kcal mol−1, corresponding to a binding affinity of 3.54 × 106 M−1 . Results showed that compound 1 exhibited cytotoxic potential that was further confirmed by in vivo investigations.

KW - Cytotoxicity

KW - Dimeric sesquiterpene

KW - Disesquicin

KW - Inula racemosa

KW - Molecular docking

KW - Simulation

UR - https://www.scopus.com/pages/publications/85099465840

U2 - 10.3390/separations8010002

DO - 10.3390/separations8010002

M3 - Article

AN - SCOPUS:85099465840

SN - 2297-8739

VL - 8

SP - 1

EP - 14

JO - Separations

JF - Separations

IS - 1

M1 - 2

ER -

A new cytotoxic dimeric sesquiterpene isolated from inula racemosa hook. F. (root): In vitro and in silico analyses

Abstract

UN SDGs

Keywords

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