Synthesis, characterization, anti-inflammatory evaluation, molecular docking and density functional theory studies of metal based drug candidate molecules of tenoxicam

Harun Muslu; Zeynep Kalaycıoğlu; Taner Erdoğan; Ayşegül Gölcü; F. Bedia Erim

doi:10.1016/j.rechem.2021.100111

Synthesis, characterization, anti-inflammatory evaluation, molecular docking and density functional theory studies of metal based drug candidate molecules of tenoxicam

Harun Muslu, Zeynep Kalaycıoğlu, Taner Erdoğan, Ayşegül Gölcü^*, F. Bedia Erim

^*Corresponding author for this work

Department of Chemistry

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

8 Citations (Scopus)

Abstract

Nonsteroidal anti-inflammatory drugs (NSAIDs) are one of the most important therapeutic agents used for the treatment of a variety of inflammation. Tenoxicam (TNX), which is used to relieve inflammation, swelling, and pain associated with rheumatoid arthritis, is a member of NSAIDs. In this study, copper(II), zinc(II), platinum(II) and palladium(II) complexes of TNX were synthesized and characterized by analytical and instrumental techniques (Ultraviolet and visible absorption spectra (UV–Vis), Liquid chromatography–mass spectrometry (LC-MS), Inductively coupled plasma - optical emission spectrometry (ICP-OES), Differential thermal analysis-Thermogravimetric analysis (DTA-TG)). Fourier-transform infrared (FT-IR) spectra of the complexes were measured and the outcome were supported by density functional theory computations. The proposed structure of these metal complexes are [Cu(TNX)₂], [Zn(TNX)₂], [Pt(TNX)₂] and [Pd(TNX)Cl₂]. The anti-inflammatory activities of the synthesized complexes, compared with the drug, were demonstrated for the first time. All metal complexes of the TNX acted more efficiently on the reduction of pro-inflammatory tumor necrosis factor (TNF)-alpha production than that of TNX. The highest anti-inflammatory potential was detected with [Cu(TNX)₂]. The receptor-ligand interactions between TNX complexes and TNF-α were revealed by molecular docking calculations.

Original language	English
Article number	100111
Journal	Results in Chemistry
Volume	3
DOIs	https://doi.org/10.1016/j.rechem.2021.100111
Publication status	Published - Jan 2021

Bibliographical note

Publisher Copyright:
© 2021

Funding

This work was supported by TUBITAK under Grant [Project No: 112 T721, COST/CM1105] and Kahramanmaras Sutcu Imam University under Grant (Project No:2013/421D).

Funders	Funder number
TUBITAK	COST/CM1105, 112 T721
Kahramanmaraş Sütçü Imam Üniversitesi	:2013/421D

Keywords

Anti-inflammatory
Characterization
Drug
Metal complexation
Tenoxicam
Tumor necrosis factor (TNF)-alpha

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10.1016/j.rechem.2021.100111

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title = "Synthesis, characterization, anti-inflammatory evaluation, molecular docking and density functional theory studies of metal based drug candidate molecules of tenoxicam",

abstract = "Nonsteroidal anti-inflammatory drugs (NSAIDs) are one of the most important therapeutic agents used for the treatment of a variety of inflammation. Tenoxicam (TNX), which is used to relieve inflammation, swelling, and pain associated with rheumatoid arthritis, is a member of NSAIDs. In this study, copper(II), zinc(II), platinum(II) and palladium(II) complexes of TNX were synthesized and characterized by analytical and instrumental techniques (Ultraviolet and visible absorption spectra (UV–Vis), Liquid chromatography–mass spectrometry (LC-MS), Inductively coupled plasma - optical emission spectrometry (ICP-OES), Differential thermal analysis-Thermogravimetric analysis (DTA-TG)). Fourier-transform infrared (FT-IR) spectra of the complexes were measured and the outcome were supported by density functional theory computations. The proposed structure of these metal complexes are [Cu(TNX)2], [Zn(TNX)2], [Pt(TNX)2] and [Pd(TNX)Cl2]. The anti-inflammatory activities of the synthesized complexes, compared with the drug, were demonstrated for the first time. All metal complexes of the TNX acted more efficiently on the reduction of pro-inflammatory tumor necrosis factor (TNF)-alpha production than that of TNX. The highest anti-inflammatory potential was detected with [Cu(TNX)2]. The receptor-ligand interactions between TNX complexes and TNF-α were revealed by molecular docking calculations.",

keywords = "Anti-inflammatory, Characterization, Drug, Metal complexation, Tenoxicam, Tumor necrosis factor (TNF)-alpha",

author = "Harun Muslu and Zeynep Kalaycıoğlu and Taner Erdoğan and Ay{\c s}eg{\"u}l G{\"o}lc{\"u} and {Bedia Erim}, F.",

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year = "2021",

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doi = "10.1016/j.rechem.2021.100111",

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AU - Muslu, Harun

AU - Kalaycıoğlu, Zeynep

AU - Erdoğan, Taner

AU - Gölcü, Ayşegül

AU - Bedia Erim, F.

PY - 2021/1

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N2 - Nonsteroidal anti-inflammatory drugs (NSAIDs) are one of the most important therapeutic agents used for the treatment of a variety of inflammation. Tenoxicam (TNX), which is used to relieve inflammation, swelling, and pain associated with rheumatoid arthritis, is a member of NSAIDs. In this study, copper(II), zinc(II), platinum(II) and palladium(II) complexes of TNX were synthesized and characterized by analytical and instrumental techniques (Ultraviolet and visible absorption spectra (UV–Vis), Liquid chromatography–mass spectrometry (LC-MS), Inductively coupled plasma - optical emission spectrometry (ICP-OES), Differential thermal analysis-Thermogravimetric analysis (DTA-TG)). Fourier-transform infrared (FT-IR) spectra of the complexes were measured and the outcome were supported by density functional theory computations. The proposed structure of these metal complexes are [Cu(TNX)2], [Zn(TNX)2], [Pt(TNX)2] and [Pd(TNX)Cl2]. The anti-inflammatory activities of the synthesized complexes, compared with the drug, were demonstrated for the first time. All metal complexes of the TNX acted more efficiently on the reduction of pro-inflammatory tumor necrosis factor (TNF)-alpha production than that of TNX. The highest anti-inflammatory potential was detected with [Cu(TNX)2]. The receptor-ligand interactions between TNX complexes and TNF-α were revealed by molecular docking calculations.

AB - Nonsteroidal anti-inflammatory drugs (NSAIDs) are one of the most important therapeutic agents used for the treatment of a variety of inflammation. Tenoxicam (TNX), which is used to relieve inflammation, swelling, and pain associated with rheumatoid arthritis, is a member of NSAIDs. In this study, copper(II), zinc(II), platinum(II) and palladium(II) complexes of TNX were synthesized and characterized by analytical and instrumental techniques (Ultraviolet and visible absorption spectra (UV–Vis), Liquid chromatography–mass spectrometry (LC-MS), Inductively coupled plasma - optical emission spectrometry (ICP-OES), Differential thermal analysis-Thermogravimetric analysis (DTA-TG)). Fourier-transform infrared (FT-IR) spectra of the complexes were measured and the outcome were supported by density functional theory computations. The proposed structure of these metal complexes are [Cu(TNX)2], [Zn(TNX)2], [Pt(TNX)2] and [Pd(TNX)Cl2]. The anti-inflammatory activities of the synthesized complexes, compared with the drug, were demonstrated for the first time. All metal complexes of the TNX acted more efficiently on the reduction of pro-inflammatory tumor necrosis factor (TNF)-alpha production than that of TNX. The highest anti-inflammatory potential was detected with [Cu(TNX)2]. The receptor-ligand interactions between TNX complexes and TNF-α were revealed by molecular docking calculations.

KW - Anti-inflammatory

KW - Characterization

KW - Drug

KW - Metal complexation

KW - Tenoxicam

KW - Tumor necrosis factor (TNF)-alpha

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ER -

Synthesis, characterization, anti-inflammatory evaluation, molecular docking and density functional theory studies of metal based drug candidate molecules of tenoxicam

Abstract

Bibliographical note

Funding

Keywords

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