QSAR and Molecular Docking of Pyrimidine Derivatives Against Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS)

Putra Jiwamurwa Pama Tjitda; Febri Odel Nitbani

Makale detayları

QSAR and Molecular Docking of Pyrimidine Derivatives Against Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS)

Yazarlar:

Putra Jiwamurwa Pama Tjitda | Febri Odel Nitbani

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.26 Issue 6, pp.1723-1735

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001347782

pISSN:

2630-6344

Anahtar kelimeler:

Özet:

 New pyrimidine compounds were developed using quantitative structure-activity relationship QSAR analysis and molecular docking. The aim of the research was to find the best QSAR equation and to investigate the interaction of the new compound with the target protein of dihydrofolate reductase thymidylate synthase of P. falciparum by molecular docking. Each compound was optimized using AM1 computational methods. In QSAR analysis, statistical calculations involving multi-linear regression MLR were performed. The results of QSAR analysis yielded the best equation model, namely Log pMIC  10.441 - 16.769 qC7 - 15.880 qC9  5.809 qC12  10.612 qC13  114.506 LUMO. The addition of electron donating groups such as hydroxyl, amino, N,N-dimethyl amine and halogen also enhanced the antimalarial activity. The molecular docking results showed that the new design of pyrimidine compounds is able to interact with important amino acid residues on the target protein via hydrogen bonds. The presence of pyrrolidine on the C3 pyrimidine ring contributed to the interaction with key amino acid residues via hydrophobic interactions.

 New pyrimidine compounds were developed using quantitative structure-activity relationship QSAR analysis and molecular docking. The aim of the research was to find the best QSAR equation and to investigate the interaction of the new compound with the target protein of dihydrofolate reductase thymidylate synthase of P. falciparum by molecular docking. Each compound was optimized using AM1 computational methods. In QSAR analysis, statistical calculations involving multi-linear regression MLR were performed. The results of QSAR analysis yielded the best equation model, namely Log pMIC  10.441 - 16.769 qC7 - 15.880 qC9  5.809 qC12  10.612 qC13  114.506 LUMO. The addition of electron donating groups such as hydroxyl, amino, N,N-dimethyl amine and halogen also enhanced the antimalarial activity. The molecular docking results showed that the new design of pyrimidine compounds is able to interact with important amino acid residues on the target protein via hydrogen bonds. The presence of pyrrolidine on the C3 pyrimidine ring contributed to the interaction with key amino acid residues via hydrophobic interactions.

 New pyrimidine compounds were developed using quantitative structure-activity relationship QSAR analysis and molecular docking. The aim of the research was to find the best QSAR equation and to investigate the interaction of the new compound with the target protein of dihydrofolate reductase thymidylate synthase of P. falciparum by molecular docking. Each compound was optimized using AM1 computational methods. In QSAR analysis, statistical calculations involving multi-linear regression MLR were performed. The results of QSAR analysis yielded the best equation model, namely Log pMIC  10.441 - 16.769 qC7 - 15.880 qC9  5.809 qC12  10.612 qC13  114.506 LUMO. The addition of electron donating groups such as hydroxyl, amino, N,N-dimethyl amine and halogen also enhanced the antimalarial activity. The molecular docking results showed that the new design of pyrimidine compounds is able to interact with important amino acid residues on the target protein via hydrogen bonds. The presence of pyrrolidine on the C3 pyrimidine ring contributed to the interaction with key amino acid residues via hydrophobic interactions.

 New pyrimidine compounds were developed using quantitative structure-activity relationship QSAR analysis and molecular docking. The aim of the research was to find the best QSAR equation and to investigate the interaction of the new compound with the target protein of dihydrofolate reductase thymidylate synthase of P. falciparum by molecular docking. Each compound was optimized using AM1 computational methods. In QSAR analysis, statistical calculations involving multi-linear regression MLR were performed. The results of QSAR analysis yielded the best equation model, namely Log pMIC  10.441 - 16.769 qC7 - 15.880 qC9  5.809 qC12  10.612 qC13  114.506 LUMO. The addition of electron donating groups such as hydroxyl, amino, N,N-dimethyl amine and halogen also enhanced the antimalarial activity. The molecular docking results showed that the new design of pyrimidine compounds is able to interact with important amino acid residues on the target protein via hydrogen bonds. The presence of pyrrolidine on the C3 pyrimidine ring contributed to the interaction with key amino acid residues via hydrophobic interactions.

Makale detayları

QSAR and Molecular Docking of Pyrimidine Derivatives Against Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS)

Yazarlar: Putra Jiwamurwa Pama Tjitda | Febri Odel Nitbani

Yayıncı: Marmara University

Ana Başlıklar: Pharmaceutical Chemistry

Dergi: Journal of Research in Pharmacy Vol.26 Issue 6, pp.1723-1735

Belge Tipi: Makale

Yayın Tarihi: 6/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001347782

pISSN: 2630-6344

pyrimidine

QSAR

molecular docking

antimalarial

Sayı

Yazarlar:

Putra Jiwamurwa Pama Tjitda | Febri Odel Nitbani

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.26 Issue 6, pp.1723-1735

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001347782

pISSN:

2630-6344