Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.
نویسندگان
چکیده
Six density functionals (M11, M11L, MN12L, MN12SX, N12, and N12SX) in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of several peptides with the general formulaAc-Lys-(Ala)n-Lys-NH2,withn=0to5 [...].
منابع مشابه
Influence of the Length of the Alanine Spacer on the Acidic–Basic Properties of the Ac–Lys–(Ala)n–Lys–NH2 Peptides (n = 0, 1, 2, …, 5)
By using the potentiometric titration method, we have determined the pK(a) values of the two terminal lysine groups in six alanine-based peptides differing in the length of the alanine chain: Ac-Lys-Lys-NH(2) (KK), Ac-Lys-Ala-Lys-NH(2) (KAK), Ac-Lys-Ala-Ala-Lys-NH(2) (KAK2), Ac-Lys-Ala-Ala-Ala-Lys-NH(2) (KAK3), Ac-Lys-Ala-Ala-Ala-Ala-Lys-NH(2) (KAK4), and Ac-Lys-Ala-Ala-Ala-Ala-Ala-Lys-NH(2) (K...
متن کاملAntide and related antagonists of luteinizing hormone release with long action and oral activity.
Antide is the decapeptide N-Ac-D-Nal(2),D-Phe(pCl),D-Pal(3),Ser,Lys(Nic),D-Lys(Nic),Leu,Lys(iPr),P ro,D- Ala-NH2 [Nal(2) represents 3-(2-naphthyl)alanine; Phe(p-Cl) represents 3-(4-chlorophenyl)alanine; Pal(3) represents 3-(3-pyridyl)alanine; Lys(Nic) represents N epsilon-nicotinoyllysine; Lys-(iPr) represents N epsilon-isopropyllysine], which is an antagonist of luteinizing hormone-releasing h...
متن کاملBombolitins, a new class of mast cell degranulating peptides from the venom of the bumblebee Megabombus pennsylvanicus.
Five structurally related heptadecapeptides rich in hydrophobic amino acids have been discovered in the venom of the bumblebee Megabombus pennsylvanicus. We have named them bombolitin I (Ile-Lys-Ile-Thr-Thr-Met-Leu-Ala-Lys-Leu-Gly-Lys-Val-Leu-Ala-His-Val-NH2 ), bombolitin II (Ser-Lys-Ile-Thr-Asp-Ile-Leu-Ala-Lys-Leu-Gly-Lys-Val-Leu-Ala-His-Val-NH2 ), bombolitin III (Ile-Lys-Ile-Met-Asp-Ile-Leu-A...
متن کاملMolecular docking and in silico ADME prediction of Ticagrelor as an antagonist of the P2Y12 receptor
The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title ...
متن کاملN-Ac-Ser-Asn-Lys-Phe-Leu-Gly-Thr- Trp-Lys-Leu-Val-Ser-Ser-Glu-Asn-Phe-Asp-Asp-Tyr- Met-Lys-Ala-Leu-Gly-Val-Gly-Leu-Ala-Thr-Arg-Lys- Leu-Gly-Asn-Leu-Ala-Lys-Pro-Asn-Val-Ile-Ile-Ser- Lys-Lys-Gly-Asp-Ile-Ile-Thr-Ile-Arg-Thr-Glu-Ser-Gly-
The reaction of the P2 protein from rabbit sciatic nerve with CNBr produced four peptides: a 20-residue peptide (CN3) containing tryptophan which occupies the blocked NHZ terminus; Peptide CN1, a large peptide comprising over 70% of the P2 molecule; Peptide CN2, a fraction containing two tightly bound peptides having 2 half-cystine residues and comprising the COOH terminus; and Peptide CN4, a n...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Molecules
دوره 22 3 شماره
صفحات -
تاریخ انتشار 2017