DFT CALCULATIONS AND MOLECULAR DOCKING STUDY IN 6-(2”-PYRROLIDINONE-5”-YL)-(-) EPICATECHIN MOLECULE FROM FLAVONOIDS

Year 2023, Volume: 11 Issue: 1, 43 - 55, 28.02.2023

Mehmet Bağlan , Ümit Yıldıko , Kenan Gören

https://doi.org/10.20290/estubtdb.1126604

Cited By: 4

Abstract

The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

Keywords

PEP, DFT, HOMO-LUMO, NBO, Molecular docking

FLAVONOİDLERDEN 6-(2”-PYROLİDİNONE-5”-YL)-(-)EPİCATECHİN MOLEKÜLÜNDE DFT HESAPLAMALARI VE MOLEKÜLER YERLEŞTİRME ÇALIŞMASI

Abstract

Titreşim frekanslarını hesaplamak için 6-311G(d,p) ve SDD temel setleri kullanıldı ve yapıyı optimize etmek için DFT/B3LYP yaklaşımı kullanıldı. En yüksek dolu moleküler orbital (HOMO) ve en düşük boş moleküler orbital (LUMO) ile molekülün enerji boşluğu hesaplandı. Başlık molekülünün stabilitesini ve yük delokalizasyonunu araştırmak için doğal bağ orbitali (NBO) analizi ile incelemiştir. Başlıktaki bileşiğin doğrusal olmayan optik (NLO) davranışı, dipol momenti, polarize edilebilirlik ve birinci dereceden hiperpolarize edilebilirliğin yanı sıra moleküler elektrostatik potansiyeli (MEP) ve termodinamik özellikleri açısından hesaplandı. AChE ve BChE enzimleri ile bileşik arasındaki etkileşimler hakkındaki bilgileri belirlemek için Schrödinger yazılımı tarafından moleküler yerleştirme çalışmaları yapıldı. Ek olarak, Discovery Studio 2021 İstemci programı kullanılarak AChE ve BChE sentaz bağlayıcı proteinler (PDB:4M0E) ve (PDB:6SAM) içeren PEP bileşikleri için bir moleküler yerleştirme çalışması analiz edildi. AChE bileşiği -7.105 kcal/mol gösterirken, BChE bileşikleri -7.784 kcal/mol'lük bir sonuç puanı gösterdi.

Keywords

PEP, DFT, HOMO-LUMO, NBO, Molecular docking

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