Focusing on the moderately active compound (MAC) in the design and development of strategies to optimize the apoptotic effect by molecular mechanics techniques

Asaf Evrim Evren; Demokrat Nuha; Leyla Yurttaş

Makale detayları

Focusing on the moderately active compound (MAC) in the design and development of strategies to optimize the apoptotic effect by molecular mechanics techniques

Yazarlar:

Asaf Evrim Evren | Demokrat Nuha | Leyla Yurttaş

Yayıncı:

Anadolu University

Ana Başlıklar:

Pharmacology and Pharmaceutical Sciences

Dergi:

European Journal of Life Sciences Vol.1 Issue 3, pp.118-126

Belge Tipi:

Makale

Yayın Tarihi:

2/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001284374

pISSN:

2822-5333

Anahtar kelimeler:

Özet:

 Today, chemotherapeutic agents are mostly used to fight cancer in clinics. But even though they have selectivity for cancer cells, their mechanism of action could result in necrosis. Therefore, we aimed to suggest new design strategies using a moderately active compound MAC to get better activity and increase the apoptotic effect in this study. Although MAC, previously synthesized and evaluated for its anticancer properties, has been marked as a moderately active compound, it has let us develop new molecules using its molecular core supported by molecular docking and molecular dynamics simulation. The caspase-3 enzyme was subjected to density functional theory DFT, docking, and molecular dynamics simulation studies, and the results were analyzed to better understand the structure-activity relationship SAR; thus, new design strategies were proposed.

 Today, chemotherapeutic agents are mostly used to fight cancer in clinics. But even though they have selectivity for cancer cells, their mechanism of action could result in necrosis. Therefore, we aimed to suggest new design strategies using a moderately active compound MAC to get better activity and increase the apoptotic effect in this study. Although MAC, previously synthesized and evaluated for its anticancer properties, has been marked as a moderately active compound, it has let us develop new molecules using its molecular core supported by molecular docking and molecular dynamics simulation. The caspase-3 enzyme was subjected to density functional theory DFT, docking, and molecular dynamics simulation studies, and the results were analyzed to better understand the structure-activity relationship SAR; thus, new design strategies were proposed.

 Today, chemotherapeutic agents are mostly used to fight cancer in clinics. But even though they have selectivity for cancer cells, their mechanism of action could result in necrosis. Therefore, we aimed to suggest new design strategies using a moderately active compound MAC to get better activity and increase the apoptotic effect in this study. Although MAC, previously synthesized and evaluated for its anticancer properties, has been marked as a moderately active compound, it has let us develop new molecules using its molecular core supported by molecular docking and molecular dynamics simulation. The caspase-3 enzyme was subjected to density functional theory DFT, docking, and molecular dynamics simulation studies, and the results were analyzed to better understand the structure-activity relationship SAR; thus, new design strategies were proposed.

 Today, chemotherapeutic agents are mostly used to fight cancer in clinics. But even though they have selectivity for cancer cells, their mechanism of action could result in necrosis. Therefore, we aimed to suggest new design strategies using a moderately active compound MAC to get better activity and increase the apoptotic effect in this study. Although MAC, previously synthesized and evaluated for its anticancer properties, has been marked as a moderately active compound, it has let us develop new molecules using its molecular core supported by molecular docking and molecular dynamics simulation. The caspase-3 enzyme was subjected to density functional theory DFT, docking, and molecular dynamics simulation studies, and the results were analyzed to better understand the structure-activity relationship SAR; thus, new design strategies were proposed.

Makale detayları

Focusing on the moderately active compound (MAC) in the design and development of strategies to optimize the apoptotic effect by molecular mechanics techniques

Yazarlar:

Asaf Evrim Evren | Demokrat Nuha | Leyla Yurttaş

Yayıncı:

Anadolu University

Ana Başlıklar:

Pharmacology and Pharmaceutical Sciences

Dergi:

European Journal of Life Sciences Vol.1 Issue 3, pp.118-126

Belge Tipi:

Makale

Yayın Tarihi:

2/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001284374

pISSN:

2822-5333

Apoptosis

DFT

molecular dynamics simulation

thiazole

piperazine

Sayı

Makale detayları

Focusing on the moderately active compound (MAC) in the design and development of strategies to optimize the apoptotic effect by molecular mechanics techniques

Yazarlar: Asaf Evrim Evren | Demokrat Nuha | Leyla Yurttaş

Yayıncı: Anadolu University

Ana Başlıklar: Pharmacology and Pharmaceutical Sciences

Dergi: European Journal of Life Sciences Vol.1 Issue 3, pp.118-126

Belge Tipi: Makale

Yayın Tarihi: 2/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001284374

pISSN: 2822-5333

Apoptosis

DFT

molecular dynamics simulation

thiazole

piperazine

Sayı

Yazarlar:

Asaf Evrim Evren | Demokrat Nuha | Leyla Yurttaş

Yayıncı:

Anadolu University

Ana Başlıklar:

Pharmacology and Pharmaceutical Sciences

Dergi:

European Journal of Life Sciences Vol.1 Issue 3, pp.118-126

Belge Tipi:

Makale

Yayın Tarihi:

2/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001284374

pISSN:

2822-5333