Molecular Docking Studies and ADME Predictions on Synthesized Chalcone Compounds Targeting EGFR

Özlem Gündoğdu

Makale detayları

Molecular Docking Studies and ADME Predictions on Synthesized Chalcone Compounds Targeting EGFR

Yazarlar:

Özlem Gündoğdu

Yayıncı:

Hitit University

Ana Başlıklar:

Food Technology

Dergi:

Hittite Journal of Science and Engineering Vol.10 Issue 2, pp.167-175

Belge Tipi:

Makale

Yayın Tarihi:

6/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001292980

pISSN:

2148-4171

Anahtar kelimeler:

Özet:

 In the present study, new chalcone derivatives 5a5f obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported. Chemical characterization 1HNMR and 13CNMR analysis and molecular docking studies of the synthesized compounds were performed against the epidermal growth factor receptor EGFR and reference drug metachalcone. Erlotinib was used as the reference ligand. Compound 5 -7.6 kcal mol-1, compound 6 -7.38 kcal mol-1, and compound 7 -7.44 kcal mol-1 were found to be the strongest inhibitors of EGFR when compared to Erlotinib -7.0 kcal mol-1. In addition, an ADME estimation was made. It was determined that the synthesized compounds could be potent EGFR inhibitors compared to Erlotinib. Compounds 5-7 and the target protein showed a better binding affinity for EGFR than the reference compound Erlotinib. The synthesized compounds can be potent inhibitors for EGFR-mutated cancers.

 In the present study, new chalcone derivatives 5a5f obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported. Chemical characterization 1HNMR and 13CNMR analysis and molecular docking studies of the synthesized compounds were performed against the epidermal growth factor receptor EGFR and reference drug metachalcone. Erlotinib was used as the reference ligand. Compound 5 -7.6 kcal mol-1, compound 6 -7.38 kcal mol-1, and compound 7 -7.44 kcal mol-1 were found to be the strongest inhibitors of EGFR when compared to Erlotinib -7.0 kcal mol-1. In addition, an ADME estimation was made. It was determined that the synthesized compounds could be potent EGFR inhibitors compared to Erlotinib. Compounds 5-7 and the target protein showed a better binding affinity for EGFR than the reference compound Erlotinib. The synthesized compounds can be potent inhibitors for EGFR-mutated cancers.

 In the present study, new chalcone derivatives 5a5f obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported. Chemical characterization 1HNMR and 13CNMR analysis and molecular docking studies of the synthesized compounds were performed against the epidermal growth factor receptor EGFR and reference drug metachalcone. Erlotinib was used as the reference ligand. Compound 5 -7.6 kcal mol-1, compound 6 -7.38 kcal mol-1, and compound 7 -7.44 kcal mol-1 were found to be the strongest inhibitors of EGFR when compared to Erlotinib -7.0 kcal mol-1. In addition, an ADME estimation was made. It was determined that the synthesized compounds could be potent EGFR inhibitors compared to Erlotinib. Compounds 5-7 and the target protein showed a better binding affinity for EGFR than the reference compound Erlotinib. The synthesized compounds can be potent inhibitors for EGFR-mutated cancers.

 In the present study, new chalcone derivatives 5a5f obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported. Chemical characterization 1HNMR and 13CNMR analysis and molecular docking studies of the synthesized compounds were performed against the epidermal growth factor receptor EGFR and reference drug metachalcone. Erlotinib was used as the reference ligand. Compound 5 -7.6 kcal mol-1, compound 6 -7.38 kcal mol-1, and compound 7 -7.44 kcal mol-1 were found to be the strongest inhibitors of EGFR when compared to Erlotinib -7.0 kcal mol-1. In addition, an ADME estimation was made. It was determined that the synthesized compounds could be potent EGFR inhibitors compared to Erlotinib. Compounds 5-7 and the target protein showed a better binding affinity for EGFR than the reference compound Erlotinib. The synthesized compounds can be potent inhibitors for EGFR-mutated cancers.

Makale detayları

Molecular Docking Studies and ADME Predictions on Synthesized Chalcone Compounds Targeting EGFR

Yazarlar:

Özlem Gündoğdu

Yayıncı:

Hitit University

Ana Başlıklar:

Food Technology

Dergi:

Hittite Journal of Science and Engineering Vol.10 Issue 2, pp.167-175

Belge Tipi:

Makale

Yayın Tarihi:

6/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001292980

pISSN:

2148-4171

Chalcone

cuminaldehyde

Claissen-Schmidt condensation. Moleculer dockıng

ADME

Sayı

Makale detayları

Molecular Docking Studies and ADME Predictions on Synthesized Chalcone Compounds Targeting EGFR

Yazarlar: Özlem Gündoğdu

Yayıncı: Hitit University

Ana Başlıklar: Food Technology

Dergi: Hittite Journal of Science and Engineering Vol.10 Issue 2, pp.167-175

Belge Tipi: Makale

Yayın Tarihi: 6/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001292980

pISSN: 2148-4171

Chalcone

cuminaldehyde

Claissen-Schmidt condensation. Moleculer dockıng

ADME

Sayı

Yazarlar:

Özlem Gündoğdu

Yayıncı:

Hitit University

Ana Başlıklar:

Food Technology

Dergi:

Hittite Journal of Science and Engineering Vol.10 Issue 2, pp.167-175

Belge Tipi:

Makale

Yayın Tarihi:

6/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001292980

pISSN:

2148-4171