In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-L-tryptophanate derivatives, which can be potential inhibitors 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization a group 36 compounds was performed employing DFT-B3LYP calculations at level 6-311G(d,p). Then, docking were using Autodock software, Lama...

2-((2-Hidroksibenziliden)amino)-4-nitrofenol Schiff bazı bileşiğinin konformasyon analizi; DFT yönteminde, B3LYP metodu ve 6-311G++(d,p) temel seti ile yapılmış bileşiğin cis trans izomerlerinin konformasyonları teorik olarak hesaplanarak en kararlı konformasyonlar belirlenmiştir. Toplam enerjileri dihedral açıları keto enol formlarının tautomer kararlılıkları Enol formundaki molekülün formuna ...

Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios of inhibition materials are different, but organic compounds have high efficiency in aqueous various alloys metals. This can increase presence O, N S. molecule provides great with both S atoms same compound. paper investigat...

Bu çalışmada, Tiyadiazol türevi bileşiklerin (L1, L2, L3 ve L4) Cu Fe metal atomları üzerindeki korozyon inhibisyonu etkisini araştırmak için teoriksel hesaplama çalışmaları gerçekleştirilmiştir. Tüm moleküler modellemeleri, Gaussian 09 programı ile Yoğunluk Fonksiyonel Teorisi DFT/B3LYP 6-311G (d) baz seti kullanılmıştır. İnhibitör adayı olan inhibisyon etkinliği, metalleri için; L3>L1>L4>L2 s...

Computations on a series of flavin derivatives with the B3LYP hybrid density functional and 6-311G(2d,2p) basis set indicate that the ionization potentials (IPs) of the anionic semiquinone and hydroquinone states serve as accurate predictors of the flavin oneand two-electron reduction potentials. The relation between the semiquinone IPs and the two-electron reduction potentials, Em, is DIPsq2/D...

Abstract The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level Restricted Hartree–Fock employing 6–311G(d,p) basis set. obtained values bond lengths, angles, 1 H NMR 13 C are in good agreement with experimental values. dipole moment first static hyperpolarizability show that can b...