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Discovery of 5-Methylthiazole-Thiazolidinone Conjugates as Potential Anti-Inflammatory Agents: Molecular Target Identification and In Silico Studies
by
Nair, Anroop B
, Petrou, Anthi
, Venugopala, Katharigatta N
, Geronikaki, Athina
, Elsewedy, Heba Sadek
, Haroun, Michelyne
, Gavalas, Antonis
, Kolokotroni, Aggeliki
, Tratrat, Christophe
, Fesatidou, Maria
, Zagaliotis, Panagiotis
, Sreeharsha, Nagaraja
in
Analgesics
/ anti-inflammatory activity
/ Anti-inflammatory agents
/ Anti-Inflammatory Agents - chemistry
/ Anti-Inflammatory Agents - pharmacology
/ Anti-Inflammatory Agents, Non-Steroidal - chemistry
/ Anti-Inflammatory Agents, Non-Steroidal - pharmacology
/ Anti-inflammatory drugs
/ Benzene
/ Biological activity
/ Cell cycle
/ Colorectal cancer
/ COX-1
/ COX-2
/ Crystal structure
/ Cyclooxygenase 2 - metabolism
/ Cyclooxygenase 2 Inhibitors - pharmacology
/ Cyclooxygenase Inhibitors - chemistry
/ Cyclooxygenase Inhibitors - pharmacology
/ Edema
/ Enzyme inhibitors
/ Enzymes
/ Heart attacks
/ Indomethacin
/ Inflammation
/ Investigations
/ Lipoxygenase Inhibitors - pharmacology
/ Liquid oxygen
/ Molecular Docking Simulation
/ Molecular Structure
/ Naproxen
/ Nonsteroidal anti-inflammatory drugs
/ Ovarian cancer
/ PASS
/ Structure-Activity Relationship
/ Target recognition
/ thiazole
/ thiazolidinone
2022
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Discovery of 5-Methylthiazole-Thiazolidinone Conjugates as Potential Anti-Inflammatory Agents: Molecular Target Identification and In Silico Studies
by
Nair, Anroop B
, Petrou, Anthi
, Venugopala, Katharigatta N
, Geronikaki, Athina
, Elsewedy, Heba Sadek
, Haroun, Michelyne
, Gavalas, Antonis
, Kolokotroni, Aggeliki
, Tratrat, Christophe
, Fesatidou, Maria
, Zagaliotis, Panagiotis
, Sreeharsha, Nagaraja
in
Analgesics
/ anti-inflammatory activity
/ Anti-inflammatory agents
/ Anti-Inflammatory Agents - chemistry
/ Anti-Inflammatory Agents - pharmacology
/ Anti-Inflammatory Agents, Non-Steroidal - chemistry
/ Anti-Inflammatory Agents, Non-Steroidal - pharmacology
/ Anti-inflammatory drugs
/ Benzene
/ Biological activity
/ Cell cycle
/ Colorectal cancer
/ COX-1
/ COX-2
/ Crystal structure
/ Cyclooxygenase 2 - metabolism
/ Cyclooxygenase 2 Inhibitors - pharmacology
/ Cyclooxygenase Inhibitors - chemistry
/ Cyclooxygenase Inhibitors - pharmacology
/ Edema
/ Enzyme inhibitors
/ Enzymes
/ Heart attacks
/ Indomethacin
/ Inflammation
/ Investigations
/ Lipoxygenase Inhibitors - pharmacology
/ Liquid oxygen
/ Molecular Docking Simulation
/ Molecular Structure
/ Naproxen
/ Nonsteroidal anti-inflammatory drugs
/ Ovarian cancer
/ PASS
/ Structure-Activity Relationship
/ Target recognition
/ thiazole
/ thiazolidinone
2022
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Discovery of 5-Methylthiazole-Thiazolidinone Conjugates as Potential Anti-Inflammatory Agents: Molecular Target Identification and In Silico Studies
by
Nair, Anroop B
, Petrou, Anthi
, Venugopala, Katharigatta N
, Geronikaki, Athina
, Elsewedy, Heba Sadek
, Haroun, Michelyne
, Gavalas, Antonis
, Kolokotroni, Aggeliki
, Tratrat, Christophe
, Fesatidou, Maria
, Zagaliotis, Panagiotis
, Sreeharsha, Nagaraja
in
Analgesics
/ anti-inflammatory activity
/ Anti-inflammatory agents
/ Anti-Inflammatory Agents - chemistry
/ Anti-Inflammatory Agents - pharmacology
/ Anti-Inflammatory Agents, Non-Steroidal - chemistry
/ Anti-Inflammatory Agents, Non-Steroidal - pharmacology
/ Anti-inflammatory drugs
/ Benzene
/ Biological activity
/ Cell cycle
/ Colorectal cancer
/ COX-1
/ COX-2
/ Crystal structure
/ Cyclooxygenase 2 - metabolism
/ Cyclooxygenase 2 Inhibitors - pharmacology
/ Cyclooxygenase Inhibitors - chemistry
/ Cyclooxygenase Inhibitors - pharmacology
/ Edema
/ Enzyme inhibitors
/ Enzymes
/ Heart attacks
/ Indomethacin
/ Inflammation
/ Investigations
/ Lipoxygenase Inhibitors - pharmacology
/ Liquid oxygen
/ Molecular Docking Simulation
/ Molecular Structure
/ Naproxen
/ Nonsteroidal anti-inflammatory drugs
/ Ovarian cancer
/ PASS
/ Structure-Activity Relationship
/ Target recognition
/ thiazole
/ thiazolidinone
2022
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Discovery of 5-Methylthiazole-Thiazolidinone Conjugates as Potential Anti-Inflammatory Agents: Molecular Target Identification and In Silico Studies
Journal Article
Discovery of 5-Methylthiazole-Thiazolidinone Conjugates as Potential Anti-Inflammatory Agents: Molecular Target Identification and In Silico Studies
2022
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Overview
A series of previously synthesized 5-benzyliden-2-(5-methylthiazole-2-ylimino)thiazoli- din-4-one were evaluated for their anti-inflammatory activity on the basis of PASS predictive outcomes. The predictive compounds were found to demonstrate moderate to good anti-inflammatory activity, and some of them displayed better activity than indomethacin used as the reference drug. Structure-activity relationships revealed that the activity of compounds depends not only on the nature of the substituent but also on its position in the benzene ring. The most active compounds were selected to investigate their possible mechanism of action. COX and LOX activity were determined and found that the title compounds were active only to COX-1 enzymes with an inhibitory effect superior to the reference drug naproxen. As for LOX inhibitory activity, the derivatives failed to show remarkable LOX inhibition. Therefore, COX-1 has been identified as the main molecular target for the anti-inflammatory activity of our compounds. The docking study against COX-1 active site revealed that the residue Arg 120 was found to be responsible for activity. In summary, the 5-thiazol-based thiazolidinone derivatives have been identified as a novel class of selective COX-1 inhibitors.
Publisher
MDPI AG,MDPI
Subject
/ Anti-Inflammatory Agents - chemistry
/ Anti-Inflammatory Agents - pharmacology
/ Anti-Inflammatory Agents, Non-Steroidal - chemistry
/ Anti-Inflammatory Agents, Non-Steroidal - pharmacology
/ Benzene
/ COX-1
/ COX-2
/ Cyclooxygenase 2 - metabolism
/ Cyclooxygenase 2 Inhibitors - pharmacology
/ Cyclooxygenase Inhibitors - chemistry
/ Cyclooxygenase Inhibitors - pharmacology
/ Edema
/ Enzymes
/ Lipoxygenase Inhibitors - pharmacology
/ Molecular Docking Simulation
/ Naproxen
/ Nonsteroidal anti-inflammatory drugs
/ PASS
/ Structure-Activity Relationship
/ thiazole
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