Molecular docking and molecular dynamic simulations of apoptosis proteins with potential anticancer compounds present in Clinacanthus nutans extract using gas chromatography–mass spectrometry

QR Code

Molecular docking and molecular dynamic simulations of apoptosis proteins with potential anticancer compounds present in Clinacanthus nutans extract using gas chromatography–mass spectrometry

Clinacanthus nutans is a medicinal plant recognised for its anticancer properties. We previously discovered that the C. nutans extract had the most potent inhibitory effect on MCF7 breast cancer cell and significantly induced apoptosis. However, there is a scarcity of studies demonstrating the molec...

Full description

Bibliographic Details
Published in:	Journal of Biomolecular Structure and Dynamics
Main Author:	Ismail N.Z.; Mohamed W.A.S.; Ab. Rahim N.; Hashim N.M.; Adebayo I.A.; Mohamad Zain N.N.; Arsad H.
Format:	Article
Language:	English
Published:	Taylor and Francis Ltd. 2023
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85135177285&doi=10.1080%2f07391102.2022.2101530&partnerID=40&md5=1f02eaf77ebda5a73b2bd36b5b7efa63

Similar Items

Gas Chromatography-Mass Spectrometry Coupled with Multivariate Statistical Analysis to Identify the Alpha Glucosidase Inhibitors from Flesh of Salacca zalacca Fruits and Their Molecular Docking Studies
by: Saleh M.S.M.; Siddiqui M.J.; Ali Al-Mekhlafi N.; Abdullah Alshwyeh H.; Mediani A.; Ismail N.H.; Kamisah Y.
Published: (2021)

Liquid Chromatography Mass Spectrometry (LC-MS) analysis in determining the saliva protein of orthodontic patients during retention phase
by: Awang-Kechik N.-H.; Ahmad R.; Doustjalali S.-R.; Sabet N.-S.; Abd-Rahman A.-N.-A.
Published: (2019)

Analysis of bioactive compounds from the leaves part of Melastoma malabatrichum, Clidemia hirta, Chromolaena odorata, and Ageratum conyzoides by gas chromatography-mass spectrometry
by: Ismail N.H.; Hamid N.A.; Zain W.Z.W.M.; Latip S.N.H.M.; Hamzah F.; Aani S.N.A.
Published: (2022)

Liquid Chromatography - Mass Spectrometry (LC-MS) Analysis and Antifungal Potential of Cyperus iria, Fimbristylis miliacea, and Fimbristylis globulosa
by: Abdullah N.A.; Zain W.Z.W.M.; Salim F.; Ramli N.W.; Hamid N.A.; Rofiee M.S.
Published: (2024)

Phytochemical Identification of Albertisia papuana Becc. Leaf Methanolic Extract through Liquid Chromatography Tandem Mass Spectrometry Data Analysis
by: Azman M.F.S.N.; Zakri Z.H.M.; Suleiman M.; Yeaw N.S.; Rasol N.E.; Afzan A.; Zainul M.M.; Salim F.
Published: (2024)

Acute and sub-chronic oral toxicity studies of methanol extract of clinacanthus nutans in mice
by: Zakaria Z.A.; Rahim M.H.A.; Mohtarrudin N.; Kadir A.A.; Cheema M.S.; Ahmad Z.; Mooi C.S.; Tohid S.F.M.
Published: (2016)

Antinociceptive Activity of Methanolic Extract of Clinacanthus nutans Leaves: Possible Mechanisms of Action Involved
by: Zakaria Z.A.; Abdul Rahim M.H.; Roosli R.A.J.; Mohd Sani M.H.; Omar M.H.; Tohid S.F.; Othman F.; Ching S.M.; Abdul Kadir A.
Published: (2018)

Surface sterilization method for reducing contamination of Clinacanthus nutans nodal explants intended for in-vitro culture
by: Hashim S.N.; Ghazali S.Z.; Sidik N.J.; Chia-Chay T.; Saleh A.
Published: (2021)

PRECONCENTRATION AND DETERMINATION OF NICOTINE IN TOBACCO SAMPLES BY DISPERSIVE MICRO-SOLID PHASE EXTRACTION AND GAS CHROMATOGRAPHY-MASS SPECTROMETRY; [Pemekatan dan Penentuan Nikotin dalam Sampel Tembakau oleh Pengekstrakan Fasa Pepejal-Mikro Dispersif dan Gas Kromatografi-Spektrometri Jisim]
by: Yatim N.A.S.M.; Hanapi N.S.M.; Zaini N.; Anis A.L.; Rashid R.A.; Bonnia N.N.; Ibrahim W.N.W.
Published: (2023)

Phytochemical Identification from Eleusine indica Methanolic Extract through High-Performance Liquid Chromatography Tandem Mass Spectrometry Databases- driven Analysis
by: Salim, et al.
Published: (2023)

Extraction of phytocompounds from the medicinal plant Clinacanthus nutans Lindau by microwave-assisted extraction and supercritical carbon dioxide extraction
by: Mustapa A.N.; Martin Á.; Mato R.B.; Cocero M.J.
Published: (2015)

Identification of Flavonoids from Aerial Part of Eleusine indica Aqueous Extract through Tandem Mass Spectrometry Molecular Networking and Diagnostic Evidence Data Analyses
by: Zakri Z.H.M.; Azman M.F.S.N.; Suleiman M.; Rasol N.E.; Husain K.; Jantan I.; Afzan A.; Yusoff J.; Salim F.
Published: (2024)

Methanolic extract of clinacanthus nutans exerts antinociceptive activity via the opioid/nitric oxide-mediated, but cGMP-independent, pathways
by: Abdul Rahim M.H.; Zakaria Z.A.; Mohd Sani M.H.; Omar M.H.; Yakob Y.; Cheema M.S.; Ching S.M.; Ahmad Z.; Abdul Kadir A.
Published: (2016)

Antinociceptive Activity of Petroleum Ether Fraction of Clinacanthus nutans Leaves Methanolic Extract: Roles of Nonopioid Pain Modulatory Systems and Potassium Channels
by: Zakaria Z.A.; Abdul Rahim M.H.; Roosli R.A.J.; Mohd Sani M.H.; Marmaya N.H.; Omar M.H.; Teh L.K.; Salleh M.Z.
Published: (2019)

Synthesis, anticancer, molecular docking and QSAR studies of benzoylhydrazone
by: Taha M.; Sultan S.; Herizal M.; Fatmi M.Q.; Selvaraj M.; Ramasamy K.; Halim S.A.; Lim S.M.; Rahim F.; Ashraf K.; Shehzad A.
Published: (2019)

Ultrasound-assisted surfactant enhanced emulsification microextraction method coupled with gas chromatography-mass spectrometry for the determination of selected polycyclic aromatic hydrocarbons in aqueous samples; [Kaedah pengekstrakan mikro ultrabunyi dengan bantuan surfaktan meningkatkan pengemulsian bergabung dengan kromatografi gas-spektrometri jisim bagi penentuan polisiklik aromatik hidrokarbon terpilih di dalam sampel akueus]
by: Shater S.F.A.; Yahaya N.; Zain N.N.M.; Mohamad S.; Hassan F.W.M.; Kamaruzaman S.; Hanapi N.S.M.; Miskam M.
Published: (2017)

Molecular mechanism of allicin-induced apoptosis in human oral squamous cell carcinoma (OSCC)
by: Hazwani F.; Amin I.M.; Rahim M.A.A.
Published: (2022)

Mass spectrometry-based immunopeptidomics and computational vaccinology strategies for the identification of universal Shigella immunogenic candidates
by: Mohammad Shabani N.R.; Khairul Hisyam Ismail C.M.; Anthony A.A.; Leow C.H.; Chuah C.; Abdul Majeed A.B.; Nor N.M.; He Y.; Banga Singh K.K.; Leow C.Y.
Published: (2022)

Molecular Modeling-Based Delivery System Enhances Everolimus-Induced Apoptosis in Caco-2 Cells
by: Maki M.A.A.; Kumar P.V.; Cheah S.-C.; Siew Wei Y.; Al-Nema M.; Bayazeid O.; Majeed A.B.B.A.
Published: (2019)

Antinociceptive activity of petroleum ether fraction obtained from methanolic extract of Clinacanthus nutans leaves involves the activation of opioid receptors and NO-mediated/cGMP-independent pathway
by: Zakaria Z.A.; Abdul Rahim M.H.; Mohd Sani M.H.; Omar M.H.; Ching S.M.; Abdul Kadir A.; Ahmed Q.U.
Published: (2019)

In-silico molecular design of heterocyclic benzimidazole scaffolds as prospective anticancer agents
by: Tahlan S.; Kumar S.; Ramasamy K.; Lim S.M.; Shah S.A.A.; Mani V.; Narasimhan B.
Published: (2019)

Mining Secondary Metabolites of Rennellia borneensis Baill. using SIRIUS and High-Resolution Mass Spectrometry Data
by: Rushdan, et al.
Published: (2023)

Development of inductively coupled plasma-mass spectrometry method for determination of trace metals in black pepper berries
by: Ya’kub D.A.A.; Yap C.A.; Tan C.S.Y.; Sim S.F.
Published: (2022)

Strobilanthes crispus juice concentrations and anticancer effects on DNA damage, apoptosis and gene expression in hepatocellular carcinoma cells
by: Hussin F.; Eshkoor S.A.; Rahmat A.; Othman F.; Akim A.; Eshak Z.
Published: (2015)

Method development and validation for quantification of cortisol and cortisone using ultra-high performance liquid chromatography-tandem mass spectrometry; [Pembangunan dan pengesahan kaedah untuk kuantifikasi kortisol dan kortison menggunakan kromatografi cecair berprestasi ultra tinggi-spektrometri jisim gabungan]
by: Hazirah A.A.; Rofiee M.S.; Jam M.Z.J.; Jamari M.H.; Janor R.M.; James R.J.; Kek T.L.; Salleh M.Z.
Published: (2019)

Delayed presentation of a huge abdominopelvic mass during the COVID-19 pandemic
by: Gurung R.; Ali A.A.; Hayati F.; Rajakumar V.V.; Payus A.O.; Wynn A.A.; Azizan N.; Ahmed Abdelhafez M.M.; Abdullah B.
Published: (2022)

The Elusive Primary: Metastatic Adenocarcinoma of the Breast Presenting Solely as a Hard Sternal Mass
by: Omar R.M.; Ismail I.A.; Yasin M.M.; Affandi K.A.; Hasbullah H.H.; Ali N.D.M.
Published: (2023)

PHYTOCHEMICAL PRODUCTION ENHANCEMENT ON IN VITRO CULTURE OF Clinacathus nutans; [Peningkatan Pengeluaran Fitokimia Pada Kultur In Vitro Clinacathus nutans]
by: Hashim S.N.; Mohamed S.M.; Sidik N.J.; Khotob M.F.M.; Chay T.C.
Published: (2024)

Damnacanthal is a potent inducer of apoptosis with anticancer activity by stimulating p53 and p21 genes in MCF-7 breast cancer cells
by: Aziz M.Y.A.; Omar A.R.; Subramani T.; Yeap S.K.; Ho W.Y.; Ismail N.H.; Ahmad S.; Alitheen N.B.
Published: (2014)

Cytokine factors present in dengue patient sera induces alterations of junctional proteins in human endothelial cells
by: Appanna R.; Wang S.M.; Ponnampalavanar S.A.; Lum L.C.S.; Sekaran S.D.
Published: (2012)

Zinc(II)-Schiff base complex functionalized on gold nanospheres: synthesis, characterization, anticancer study and interaction with proteins
by: Ng Y.Z.; Tan K.W.; Chung L.Y.; Salim F.; Low M.L.; Ooi I.H.; Yip F.W.; Ng C.H.
Published: (2022)

Phytochemical profiling, pharmacology prediction, and molecular docking study of Chromolaena odorata extract against multiple target proteins in wound healing
by: Mokhtar N.A.; Tap F.M.; Rozani N.H.A.; Khairudin N.B.A.; Ali R.R.
Published: (2023)

Role of turbulent flow and gas bubbles in enhancing mass transfer in batch electrocoagulation: A brief review
by: Niza N.M.; Emmanuel M.I.; Shadi A.M.H.; Yusof M.S.M.; Kamaruddin M.A.
Published: (2019)

Molecular networking-based mass spectral identification of Brucea javanica (L.) Merr. metabolites and their selective binding affinities for dengue virus enzymes
by: Yousof N.S.A.M.; Afzan A.; Zainol M.; Bakar S.I.A.; Razak M.R.M.A.; Jelas N.H.M.; Abdullah N.N.; Cordell G.A.; Ismail N.H.
Published: (2024)

Quadrupole-Time-of-Flight Mass Spectrometric Identification of Hemoglobin Subunits α, β, γ and δ in Unknown Peaks of High Performance Liquid Chromatography of Hemoglobin in β-Thalassemias
by: Abdullah U.Y.H.; Ibrahim H.M.; Mahmud N.B.; Salleh M.Z.; Kek T.L.; Noorizhab M.N.F.B.; Jassim H.M.; Othman I.; Zainal Abidin S.A.; Zilfalil B.A.; Wilairat P.; Fucharoen S.
Published: (2019)

Molecular networking-based mass spectral identification of Brucea javanica (L.) Merr. metabolites and their selective binding affinities for dengue virus enzymes
by: Yousof, et al.
Published: (2024)

The Study on Curcuminoids in Chromatography, Spectroscopy and Regioisomerism
by: Abdul Zahar Z.; Mohsin H.F.; Ibtisam A.W.
Published: (2020)

Embryo apoptosis identification: Oocyte grade or cleavage stage?
by: Bakri N.M.; Ibrahim S.F.; Osman N.A.; Hasan N.; Jaffar F.H.F.; Rahman Z.A.; Osman K.
Published: (2016)

Synthesis of new Cu (II) and Zn (II) complexes derived from isatin-3-thiosemicarbazone: X-ray, anticancer activity, molecular docking, ADMET study, and quantum chemical calculations
by: Mohamad Rodzi U.L.; Mohd Tajuddin A.; Sirat S.S.; Kamaruzaman N.A.; Meroshine N.R.; Anouar E.H.; Kassim K.
Published: (2024)

Composition of overlapping protein-protein and protein-ligand interfaces
by: Mohamed R.; Degac J.; Helms V.
Published: (2015)