Studi Dinamika Molekuler pada Bensilpenisilin dan Fenoksimetilpenisilin

Arindah, Tutik (1998) Studi Dinamika Molekuler pada Bensilpenisilin dan Fenoksimetilpenisilin. Other thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Simulasi dinamika molekuler (DM) telah dilakukan terhadap dua molekul turunan penisilin A yaitu penisilin G (bensilpenisilin) dan penisilin V (fenoksimetilpenisilin). Kedua senyawa tersebut bersifat antibiotika β-laktam dan mempunyai perbedaan pada kegunaan klinis dan ketahanannya terhadap HCl. Metode komputasi yang digunakan adalah metode semi-empirik AM1 (Austin Model 1). Kajian komputasi diorientasikan pada kajian teoritis hubungan antara struktur dan reaktifitas kedua molekul tersebut tanpa ada interaksi pelarut (in vacuo). Waktu simulasi diambil dari 0 ps sampai 5 ps dengan interval waktu 0,002 ps pada temperatur 300 K. Hasil penelitian yang ditawarkan dari simulasi DM adalah trayektori konformasi struktur tiap molekul. Dengan tinjauan perubahan energi total dan energi potensial terhadap waktu simulasi, serta perubahan panjang ikatan, sudut ikatan, muatan atom sisi aktif terhadap waktu simulasi. Pada t = 0 ps, energi potensial dari penisilin V sebesar -4387,36 kkal/mol lebih rendah daripada penisilin G. Pada t = 5 ps, energi potensial penisilin G sebesar -4279,14 kkal/mol lebih tinggi daripada penisilin V. Perubahan rata-rata struktur geometri molekul sisi aktif kedua molekul menunjukkan bahwa ikatan C-N pada penisilin V sebesar 1,45 A lebih panjang daripada penisilin G, sedangkan panjang ikatan O=C pada penisilin G sebesar 1,19 A lebih pendek daripada penisilin V. Reaktifitas kedua molekul ditinjau dari bentuk geometri sisi aktif menunjukkan bahwa penisilin V lebih reaktif daripada penisilin G.
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Molecular dynamics (MD) simulation has applied to two derivative molecules of Penicillin A, that is Penicillin G (Benzylpenicillin) and Penicillin V (Phenoxymethipenicillin). They have β-lactam antibiotic characteristic, different clinical function and their tenacity to HCl. Computation method that used is AM1 (Austin Model 1) semiempiric method. Studying of computation is arranged to theorytical studying of structure and reaktifity these molecules without solvent interaction (in vacuo). The time of simulation is take from 0 - 5 ps with interval 0,002 ps on 300 K. The result of experiment that has proposed from MD simulation is the structure of conformation trajectory each molecul. By considering of total energy and potential energy changing to time of simulation, along with the changing of bonding length, bonding angle, the atom charge of active site to time of simulation. At t = 0 ps, potential energy of penicillin V is -4387,36 kcal/mol. That is more lower than penicillin G. On t = 5 ps potential energy of penicillin G is -4279,14 kcal/mol. That is more higher than penicillin V. The average changing of geometric structure of active site on those molecules indicated that C-N bonding on penicillin V is 1,45 A. That is more longer than penicillin G, whereas O=C bond length on penicillin G is 1,19 A more shorter than penicillin V. Reactivity of these molecules is analyzed of geometric shape of active site indicated that penicillin V more reactive than penicillin G.

Item Type:	Thesis (Other)
Additional Information:	RSKi 541.22 Ari s
Subjects:	Q Science > QD Chemistry > QD481 Chemical structure.
Divisions:	Faculty of Mathematics and Science > Chemistry > 47201-(S1) Undergraduate Thesis
Depositing User:	magang .
Date Deposited:	20 Oct 2026 03:00
Last Modified:	20 Oct 2026 03:00
URI:	http://repository.its.ac.id/id/eprint/145694

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