взаимодействие серотонина с двумя молекулами лецитина

660
Структура и динамика молекулярных систем, 2007 г., Выпуск №1
ɍȾɄ 577.175.823./32.088
ȼɁȺɂɆɈȾȿɃɋɌȼɂȿ ɋȿɊɈɌɈɇɂɇȺ ɋ ȾȼɍɆə ɆɈɅȿɄɍɅȺɆɂ
ɅȿɐɂɌɂɇȺ ɈȾɇɈȼɊȿɆȿɇɇɈ
Ɂɚɝɢɞɭɥɥɢɧ ɋ.ɇ., ɂɫɥɚɦɨɜ Ⱥ.Ɏ.
Ȼɚɲɤɢɪɫɤɢɣ ɝɨɫɭɞɚɪɫɬɜɟɧɧɵɣ ɦɟɞɢɰɢɧɫɤɢɣ ɭɧɢɜɟɪɫɢɬɟɬ
Ȼɨɥɶɲɨɣ ɢɧɬɟɪɟɫ ɩɪɟɞɫɬɚɜɥɹɟɬ ɢɫɫɥɟɞɨɜɚɧɢɟ ɦɟɯɚɧɢɡɦɚ ɦɨɥɟɤɭɥɹɪɧɨɝɨ ɜɡɚɢɦɨɞɟɣɫɬɜɢɹ ɛɢɨɥɨɝɢɱɟɫɤɢ ɚɤɬɢɜɧɵɯ ɜɟɳɟɫɬɜ ɫɨ ɫɬɪɭɤɬɭɪɧɵɦ ɫɨɫɬɚɜɥɹɸɳɢɦ ɤɥɟɬɨɱɧɨɣ ɦɟɦɛɪɚɧɵ – ɮɨɫɮɚɬɢɞɢɥɯɨɥɢɧɨɦ (Ɏɏ)
[1-2]. Ɋɚɧɟɟ ɧɚɦɢ ɛɵɥ ɢɫɫɥɟɞɨɜɚɧ ɦɨɥɟɤɭɥɹɪɧɵɣ ɦɟɯɚɧɢɡɦ ɜɡɚɢɦɨɞɟɣɫɬɜɢɹ ɫɟɪɨɬɨɧɢɧɚ ɢ ɟɝɨ ɩɪɨɢɡɜɨɞɧɵɯ (ɪɢɫ.1) ɫ Ɏɏ. Ȼɵɥɨ ɩɨɤɚɡɚɧɨ ɨɛɪɚɡɨɜɚɧɢɟ ɭɫɬɨɣɱɢɜɨɝɨ ɤɨɦɩɥɟɤɫɚ ɡɚ ɫɱɟɬ ɜɡɚɢɦɨɞɟɣɫɬɜɢɹ ɫɢɫɬɟɦɵ ʌɷɥɟɤɬɪɨɧɨɜ ɫɟɪɨɬɨɧɢɧɚ ɫ ɯɨɥɢɧɨɜɨɣ ɝɪɭɩɩɨɣ Ɏɏ [3-4].
ȼ ɧɚɫɬɨɹɳɟɣ ɪɚɛɨɬɟ ɢɫɫɥɟɞɨOH
CH 2 CH 2
ɜɚɧ ɚɧɚɥɨɝɢɱɧɵɣ ɤɨɦɩɥɟɤɫ ɫɟɪɨɬɨɧɢɧɚ ɫ ɞɜɭɦɹ ɦɨɥɟɤɭɥɚɦɢ Ɏɏ, ɪɚɫNH 2
N
ɩɨɥɨɠɟɧɧɵɦɢ
ɩɨ ɪɚɡɧɵɟ ɫɬɨɪɨɧɵ
H
ɨɬɧɨɫɢɬɟɥɶɧɨ ɩɥɨɫɤɨɫɬɢ ɤɨɥɶɰɚ ɫɟɪɨɬɨɧɢɧɚ (ɪɢɫ. 2). Ʉɚɤ ɢ ɜ ɩɪɟɞɵɞɭɊɢɫ.1 Ɇɨɥɟɤɭɥɚ ɫɟɪɨɬɨɧɢɧɚ
ɳɟɣ ɪɚɛɨɬɟ, ɞɥɹ ɭɫɬɚɧɨɜɥɟɧɢɹ ɦɟɫɬɚ
ɥɨɤɚɥɢɡɚɰɢɢ Ɏɏ ɧɚ ɦɨɥɟɤɭɥɟ ɫɟɪɨɬɨɧɢɧɚ ɛɵɥɢ ɩɪɨɜɟɞɟɧɵ ɤɜɚɧɬɨɜɨɯɢɦɢɱɟɫɤɢɟ ɪɚɫɱɟɬɵ ɦɟɬɨɞɚɦɢ MNDO ɢ ȺɆ1 [5-6].
ɉɟɪɜɨɧɚɱɚɥɶɧɚɹ ɫɬɪɭɤɬɭɪɚ ɦɨɥɟɤɭɥ Ɏɏ ɫɨɨɬɜɟɬɫɬɜɭɟɬ ɠɢɞɤɨɤɪɢɫɬɚɥɥɢɱɟɫɤɨɣ ɮɚɡɟ. Ƚɟɨɦɟɬɪɢɱɟɫɤɢɟ ɩɚɪɚɦɟɬɪɵ ɪɚɫɩɨɥɨɠɟɧɢɹ ɦɨɥɟɤɭɥ ɨɬɧɨɫɢɬɟɥɶɧɨ ɞɪɭɝ ɞɪɭɝɚ ɡɚɞɚɜɚɥɢɫɶ ɭɝɥɚɦɢ Į1 ɢ Į2 ɢ ɪɚɫɫɬɨɹɧɢɟɦ r1
ɢ r2 ɨɬ ɚɬɨɦɨɜ ɚɡɨɬɚ ɩɨɥɹɪɧɨɣ ɝɨɥɨɜɤɢ Ɏɏ ɞɨ ɩɥɨɫɤɨɫɬɢ ɤɨɥɶɰɚ ɫɟɪɨɬɨɧɢɧɚ.
Ɋɚɫɱɟɬɵ ɤɨɦɩɥɟɤɫɚ ɦɨɥɟɤɭɥ ɩɨɤɚɡɚɥɢ, ɱɬɨ ɨɛɪɚɡɭɟɬɫɹ ɛɨɥɟɟ ɭɫɬɨɣɱɢɜɚɹ ɫɬɪɭɤɬɭɪɚ ɫɟɪɨɬɨɧɢɧɚ ɫ 2-ɦɹ ɦɨɥɟɤɭɥɚɦɢ ɤɥɟɬɨɱɧɨɝɨ ɥɟɰɢɬɢɧɚ. ɉɨ ɪɟɡɭɥɶɬɚɬɚɦ ɪɚɫɱɟɬɨɜ ɛɵɥɚ ɩɨɫɬɪɨɟɧɚ ɤɚɪɬɢɧɚ ɡɚɜɢɫɢɦɨɫɬɢ ɷɧɟɪɝɢɢ ɤɨɦɩɥɟɤɫɨɨɛɪɚɡɨɜɚɧɢɹ ɨɬ ɭɝɥɨɜ Į1 ɢ Į2 (ɪɢɫ.3). Ɉɩɪɟɞɟɥɟɧɵ ɨɛɥɚɫɬɢ
ɦɢɧɢɦɭɦɚ ɷɧɟɪɝɢɢ ɢ ɪɚɫɫɦɨɬɪɟɧɵ ɢɡɦɟɧɟɧɢɹ ɝɟɨɦɟɬɪɢɱɟɫɤɢɯ ɩɚɪɚɦɟɬɪɨɜ ɢ ɷɥɟɤɬɪɨɧɧɨɝɨ ɫɬɪɨɟɧɢɹ ɜɡɚɢɦɨɞɟɣɫɬɜɭɸɳɢɯ ɦɨɥɟɤɭɥ.
ȼ ɥɟɜɨɣ ɱɚɫɬɢ ɤɚɪɬɢɧɵ ɜɵɹɜɥɟɧɚ ɨɛɲɢɪɧɚɹ ɨɛɥɚɫɬɶ ɥɨɤɚɥɶɧɨɝɨ
ɦɢɧɢɦɭɦɚ. ɉɨɞɪɨɛɧɵɟ ɢɫɫɥɟɞɨɜɚɧɢɹ ɩɨɤɚɡɚɥɢ, ɱɬɨ ɧɚɢɛɨɥɟɟ ɭɫɬɨɣɱɢɜɨɣ ɹɜɥɹɟɬɫɹ ɫɬɪɭɤɬɭɪɚ, ɫɨɨɬɜɟɬɫɬɜɭɸɳɚɹ ɬɚɤɨɦɭ ɜɡɚɢɦɧɨɦɭ ɪɚɫɩɨɥɨɠɟɧɢɸ ɦɨɥɟɤɭɥ, ɩɪɢ ɤɨɬɨɪɨɦ ɞɨɩɨɥɧɢɬɟɥɶɧɨ ɨɛɪɚɡɭɟɬɫɹ ɜɨɞɨɪɨɞɧɚɹ
ɫɜɹɡɶ ɦɟɠɞɭ ɚɬɨɦɨɦ ɚɡɨɬɚ ɝɟɬɟɪɨɰɢɤɥɚ ɢ O=P-ɝɪɭɩɩɚɦɢ Ɏɏ. Ⱦɥɹ ɷɬɨɣ
ɫɬɪɭɤɬɭɪɵ: r1=4,2 Å, r2=3,5 Å, Į1=180º, Į2=90º, ɷɧɟɪɝɢɹ ɤɨɦɩɥɟɤɫɨɨɛɪɚ-
Раздел 3
…
O
ɡɨɜɚɧɢɹ - 18,95 ɤɤɚɥ/ɦɨɥɶ, ɱɬɨ ɝɨɜɨɪɢɬ ɨ ɛɨɥɶɲɟɣ ɭɫɬɨɣɱɢɜɨɫɬɢ ɞɚɧɧɨɝɨ ɤɨɦɩɥɟɤɫɚ. ȼɵɫɨɬɚ
ɩɨɬɟɧɰɢɚɥɶɧɵɯ ɛɚɪɶɟɪɨɜ ɫɨɫɬɚɜɥɹɟɬ ɜ ɫɪɟɞɧɟɦ
7-8 ɤɤɚɥ/ɦɨɥɶ.
[7]
CH2
CH2
CH3
CH3
CH3
N[8]
OH
CH2 CH2
N[12]
H2
N[11]
H
CH3
CH3
CH3
N[2]
CH 2
CH 2
O[4]
O[7]
P[5]
[3]
O[6]
O
...
661
CH2
Ɋɢɫ. 2. ɋɬɪɭɤɬɭɪɚ
ɤɨɦɩɥɟɤɫɚ ɫɟɪɨɬɨɧɢɧɚ
ɫ 2-ɦɹ ɦɨɥɟɤɭɥɚɦɢ Ɏɏ
Ɋɢɫ.3 Ʉɚɪɬɢɧɚ ɡɚɜɢɫɢɦɨɫɬɢ ɷɧɟɪɝɢɢ ɤɨɦɩɥɟɤɫɨɨɛɪɚɡɨɜɚɧɢɹ ɨɬ ɭɝɥɚ ɩɨɜɨɪɨɬɚ ɦɨɥɟɤɭɥɵ ɝɟɬɟɪɨɰɢɤɥɚ ɨɬɧɨɫɢɬɟɥɶɧɨ ɩɨɥɹɪɧɨɣ ɝɨɥɨɜɤɢ Ɏɏ
ɂɡɭɱɟɧɢɟ ɪɚɫɩɪɟɞɟɥɟɧɢɹ ɡɚɪɹɞɚ ɧɚ ɚɬɨɦɚɯ Ɏɏ ɢ ɫɟɪɨɬɨɧɢɧɚ ɜ ɫɜɨɛɨɞɧɨɦ ɢ ɫɜɹɡɚɧɧɨɦ
ɫɨɫɬɨɹɧɢɹɯ ɩɨɤɚɡɚɥɨ ɡɧɚɱɢɬɟɥɶɧɨɟ ɩɟɪɟɪɚɫɩɪɟɞɟɥɟɧɢɟ ɡɚɪɹɞɚ ɧɚ ɚɬɨɦɚɯ ɜɡɚɢɦɨɞɟɣɫɬɜɭɸɳɢɯ
ɦɨɥɟɤɭɥ, ɩɨ ɫɪɚɜɧɟɧɢɸ ɫ ɤɨɦɩɥɟɤɫɨɦ ɫ ɨɞɧɨɣ
ɦɨɥɟɤɭɥɨɣ Ɏɏ. ɉɪɢɱɟɦ ɧɚɢɛɨɥɟɟ ɡɚɦɟɬɧɵɟ
ɢɡɦɟɧɟɧɢɹ ɧɚɛɥɸɞɚɸɬɫɹ ɧɚ N(CH3)3– ɢ PO4 –
ɝɪɭɩɩɚɯ, ɚ ɬɚɤɠɟ ɧɚ ɚɬɨɦɚɯ, ɜɨɤɪɭɝ ɤɨɬɨɪɵɯ
ɩɪɨɢɫɯɨɞɢɬ ɜɪɚɳɟɧɢɟ (ɪɟɡɭɥɶɬɚɬɵ ɩɟɪɟɪɚɫɩɪɟɞɟɥɟɧɢɹ ɡɚɪɹɞɨɜ ɩɪɢɜɟɞɟɧɵ ɧɢɠɟ ɜ ɬɚɛɥɢɰɟ).
662
Структура и динамика молекулярных систем, 2007 г., Выпуск №1
Ɍɚɛɥɢɰɚ. ɉɟɪɟɪɚɫɩɪɟɞɟɥɟɧɢɟ ɡɚɪɹɞɨɜ ɧɚ ɚɬɨɦɚɯ ɦɨɥɟɤɭɥ ɤɨɦɩɥɟɤɫɚ.
Ⱥɬɨɦɵ
N[11]
N[12]
N[2]
N[8]
O[4]
O[6]
ȼ ɤɨɦɩɥɟɤɫɟ ɫɟɪɨɬɨɧɢɧ-Ɏɏ, ɚ.ɟ.
-0,244
-0,279
-0,136
-0,296
-0,742
-0,529
ȼ ɤɨɦɩɥɟɤɫɟ ɫɟɪɨɬɨɧɢɧ Ɋɚɡɧɨɫɬɶ
ɫ 2-ɦɹ ɦɨɥɟɤ. Ɏɏ, ɚ.ɟ. ɡɚɪɹɞɨɜ, ɚ.ɟ.
-0,232
+0,012
-0,294
+0,015
-0,144
+0,012
-0,320
+0,024
-0,749
-0,007
-0,515
+0,014
Ʉɚɤ ɜɢɞɧɨ, ɢɡɦɟɧɟɧɢɹ ɡɚɪɹɞɨɜ ɧɚ ɧɟɤɨɬɨɪɵɯ ɚɬɨɦɚɯ ɤɨɦɩɥɟɤɫɚ
ɫɟɪɨɬɨɧɢɧɚ ɫ ɞɜɭɦɹ ɦɨɥɟɤɭɥɚɦɢ Ɏɏ ɫɦɟɳɚɟɬɫɹ ɜ ɛɨɥɟɟ ɩɨɥɨɠɢɬɟɥɶɧɭɸ
ɫɬɨɪɨɧɭ, ɱɟɦ ɩɪɢ ɪɚɫɱɟɬɟ ɩɪɟɞɵɞɭɳɟɝɨ ɤɨɦɩɥɟɤɫɚ. ɉɪɢ ɷɬɨɦ ɫɭɦɦɚɪɧɵɣ ɡɚɪɹɞ ɚɬɨɦɨɜ ɦɨɥɟɤɭɥɵ ɫɟɪɨɬɨɧɢɧɚ, ɤɚɤ ɢ ɚɬɨɦɨɜ ɦɨɥɟɤɭɥɵ Ɏɏ,
ɨɫɬɚɟɬɫɹ ɧɭɥɟɜɵɦ.
ɉɨɥɭɱɟɧɧɵɟ ɪɟɡɭɥɶɬɚɬɵ ɩɨɤɚɡɵɜɚɸɬ ɨɛɪɚɡɨɜɚɧɢɟ ɛɨɥɟɟ ɭɫɬɨɣɱɢɜɨɝɨ ɤɨɦɩɥɟɤɫɚ, ɱɟɦ ɜ ɩɪɟɞɵɞɭɳɢɯ ɪɚɫɱɟɬɚɯ. Ɍɚɤɠɟ ɩɨɡɜɨɥɹɸɬ ɫɞɟɥɚɬɶ ɩɪɟɞɩɨɥɨɠɟɧɢɟ, ɱɬɨ ɜɡɚɢɦɨɞɟɣɫɬɜɢɟ ɦɨɥɟɤɭɥ ɤɨɦɩɥɟɤɫɚ ɦɨɠɟɬ
ɩɪɢɜɟɫɬɢ ɤ ɜɵɫɜɨɛɨɠɞɟɧɢɸ ɞɨɩɨɥɧɢɬɟɥɶɧɵɯ ɨɛɴɟɦɨɜ ɜ ɦɟɦɛɪɚɧɟ, ɱɬɨ ɜ
ɫɜɨɸ ɨɱɟɪɟɞɶ ɫɜɢɞɟɬɟɥɶɫɬɜɭɟɬ ɨɛ ɭɜɟɥɢɱɟɧɢɢ ɩɪɨɧɢɰɚɟɦɨɫɬɢ ɛɢɨɥɨɝɢɱɟɫɤɨɣ ɦɟɦɛɪɚɧɵ.
Ʌɢɬɟɪɚɬɭɪɚ
1. C. A. Rice-Evans, N. J. Miller and G. Paganga.// Free Radic. Biol. Med.
1996, 20, 933.
2. S. A. van Acker, D. J. van den Berg, M. N. Tromp, D. H. Griffioen, W. P.
van Bennekom, W. J. Van der Vijgh and A. Bast.// Free Radic. Biol. Med.
1996, 20, 331.
3. Ɂɚɝɢɞɭɥɥɢɧ ɋ. ɇ., ɂɫɥɚɦɨɜ Ⱥ. Ɏ. ȼɡɚɢɦɨɞɟɣɫɬɜɢɟ ɫɟɪɨɬɨɧɢɧɚ ɫ ɤɥɟɬɨɱɧɵɦ ɥɟɰɢɬɢɧɨɦ. //ɋɬɪɭɤɬɭɪɚ ɢ ɞɢɧɚɦɢɤɚ ɦɨɥɟɤɭɥɹɪɧɵɯ ɫɢɫɬɟɦ.
ɋɛ. ɫɬɚɬɟɣ.–2005.–ɱ.1.–ɫ. 294-296.
4. Ɂɚɝɢɞɭɥɥɢɧ ɋ. ɇ., ɂɫɥɚɦɨɜ Ⱥ. Ɏ. Ʉɨɦɩɥɟɤɫ ɫɟɪɨɬɨɧɢɧɚ ɫ ɮɨɫɮɚɬɢɞɢɥɯɨɥɢɧɨɦ. //ɋɬɪɭɤɬɭɪɚ ɢ ɞɢɧɚɦɢɤɚ ɦɨɥɟɤɭɥɹɪɧɵɯ ɫɢɫɬɟɦ. ɋɛ. ɫɬɚɬɟɣ.–2006.–ɱ.1.–ɫ. 329-331.
5. M. J. S. Dewar. The molecular theory of organic chemystry. New York:
McGraw-Hill. – 1969.
6. M. J. S. Dewar and W. Thield. The MNDO Method. Approximation and
parameters.// J. Am. Chem. Soc. 1977, v. 99, ʋ 15, p. 4899-4907.