Investigation of the Structural and Electronic Properties of the Novel Synthesized Methyl 2-(2-oxo-2H-chromen-4-ylamino) benzoate Compound by DFT Method and Evaluation of its Anti-Leishmania Agent Potential by Molecular Docking Study

Alpaslan Bayrakdar

Makale detayları

Investigation of the Structural and Electronic Properties of the Novel Synthesized Methyl 2-(2-oxo-2H-chromen-4-ylamino) benzoate Compound by DFT Method and Evaluation of its Anti-Leishmania Agent Potential by Molecular Docking Study

Yazarlar:

Alpaslan Bayrakdar

Yayıncı:

Igdir University

Ana Başlıklar:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.14 Issue 1, pp.219-230

Belge Tipi:

Makale

Yayın Tarihi:

1/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001311761

pISSN:

2536-4618

Anahtar kelimeler:

Özet:

 Leishmaniasis is a disease caused by different species of the leishmania parasite, transmitted through the sandfly, within the group of protozoa. According to the World Health Organization, leishmaniasis is one of the most encountered seven tropical diseases. Trypanothione reductase is a vital enzyme for the parasite. This has made Trypanothione reductase a potential target in the treatment of leishmaniasis. The limitations of current therapeutic options and the high cost have increased the motivation for research on the inhibition of Trypanothione reductase. In this study, the structural and electronic properties of the newly synthesized compound methyl 2-2-oxo-2H-chromen-4-ylamino benzoate were calculated using DFTB3LYP and 6-311Gd,p basis set. The calculated structural parameters were found to be highly compatible when compared with experimental studies. The crystal packing of the compound was examined through the Hirshfeld surface analysis method. When the potential of the compound to be used as a drug was evaluated using Lipinski criteria, no hindrance to its use in living organisms was found. As the crystal structure of the enzyme was unknown, homology modeling was performed. Finally, in the molecular docking study, the interaction mechanisms of the compound mentioned in the title and the compound clomipramine used as a control in the receptors active site were examined. The results revealed that the compound mentioned in the title demonstrated a better potential compared to the control compound.

 Leishmaniasis is a disease caused by different species of the leishmania parasite, transmitted through the sandfly, within the group of protozoa. According to the World Health Organization, leishmaniasis is one of the most encountered seven tropical diseases. Trypanothione reductase is a vital enzyme for the parasite. This has made Trypanothione reductase a potential target in the treatment of leishmaniasis. The limitations of current therapeutic options and the high cost have increased the motivation for research on the inhibition of Trypanothione reductase. In this study, the structural and electronic properties of the newly synthesized compound methyl 2-2-oxo-2H-chromen-4-ylamino benzoate were calculated using DFTB3LYP and 6-311Gd,p basis set. The calculated structural parameters were found to be highly compatible when compared with experimental studies. The crystal packing of the compound was examined through the Hirshfeld surface analysis method. When the potential of the compound to be used as a drug was evaluated using Lipinski criteria, no hindrance to its use in living organisms was found. As the crystal structure of the enzyme was unknown, homology modeling was performed. Finally, in the molecular docking study, the interaction mechanisms of the compound mentioned in the title and the compound clomipramine used as a control in the receptors active site were examined. The results revealed that the compound mentioned in the title demonstrated a better potential compared to the control compound.

 Leishmaniasis is a disease caused by different species of the leishmania parasite, transmitted through the sandfly, within the group of protozoa. According to the World Health Organization, leishmaniasis is one of the most encountered seven tropical diseases. Trypanothione reductase is a vital enzyme for the parasite. This has made Trypanothione reductase a potential target in the treatment of leishmaniasis. The limitations of current therapeutic options and the high cost have increased the motivation for research on the inhibition of Trypanothione reductase. In this study, the structural and electronic properties of the newly synthesized compound methyl 2-2-oxo-2H-chromen-4-ylamino benzoate were calculated using DFTB3LYP and 6-311Gd,p basis set. The calculated structural parameters were found to be highly compatible when compared with experimental studies. The crystal packing of the compound was examined through the Hirshfeld surface analysis method. When the potential of the compound to be used as a drug was evaluated using Lipinski criteria, no hindrance to its use in living organisms was found. As the crystal structure of the enzyme was unknown, homology modeling was performed. Finally, in the molecular docking study, the interaction mechanisms of the compound mentioned in the title and the compound clomipramine used as a control in the receptors active site were examined. The results revealed that the compound mentioned in the title demonstrated a better potential compared to the control compound.

 Leishmaniasis is a disease caused by different species of the leishmania parasite, transmitted through the sandfly, within the group of protozoa. According to the World Health Organization, leishmaniasis is one of the most encountered seven tropical diseases. Trypanothione reductase is a vital enzyme for the parasite. This has made Trypanothione reductase a potential target in the treatment of leishmaniasis. The limitations of current therapeutic options and the high cost have increased the motivation for research on the inhibition of Trypanothione reductase. In this study, the structural and electronic properties of the newly synthesized compound methyl 2-2-oxo-2H-chromen-4-ylamino benzoate were calculated using DFTB3LYP and 6-311Gd,p basis set. The calculated structural parameters were found to be highly compatible when compared with experimental studies. The crystal packing of the compound was examined through the Hirshfeld surface analysis method. When the potential of the compound to be used as a drug was evaluated using Lipinski criteria, no hindrance to its use in living organisms was found. As the crystal structure of the enzyme was unknown, homology modeling was performed. Finally, in the molecular docking study, the interaction mechanisms of the compound mentioned in the title and the compound clomipramine used as a control in the receptors active site were examined. The results revealed that the compound mentioned in the title demonstrated a better potential compared to the control compound.

Makale detayları

Investigation of the Structural and Electronic Properties of the Novel Synthesized Methyl 2-(2-oxo-2H-chromen-4-ylamino) benzoate Compound by DFT Method and Evaluation of its Anti-Leishmania Agent Potential by Molecular Docking Study

Yazarlar:

Alpaslan Bayrakdar

Yayıncı:

Igdir University

Ana Başlıklar:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.14 Issue 1, pp.219-230

Belge Tipi:

Makale

Yayın Tarihi:

1/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001311761

pISSN:

2536-4618

Anti-Leishmaniasis

DFT

Hirsfeld surface analysis

Drug-likeness

Molecular docking

Sayı

Makale detayları

Investigation of the Structural and Electronic Properties of the Novel Synthesized Methyl 2-(2-oxo-2H-chromen-4-ylamino) benzoate Compound by DFT Method and Evaluation of its Anti-Leishmania Agent Potential by Molecular Docking Study

Yazarlar: Alpaslan Bayrakdar

Yayıncı: Igdir University

Ana Başlıklar: Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi: Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.14 Issue 1, pp.219-230

Belge Tipi: Makale

Yayın Tarihi: 1/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001311761

pISSN: 2536-4618

Anti-Leishmaniasis

DFT

Hirsfeld surface analysis

Drug-likeness

Molecular docking

Sayı

Yazarlar:

Alpaslan Bayrakdar

Yayıncı:

Igdir University

Ana Başlıklar:

Metroloji | Uygulamalı ve Endüstriyel Fizik

Dergi:

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi Vol.14 Issue 1, pp.219-230

Belge Tipi:

Makale

Yayın Tarihi:

1/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001311761

pISSN:

2536-4618