Claim Missing Document
Check
Articles

Found 11 Documents
Search
Journal : Pharmacon

3D-MOLECULAR SCREENING OF DIKETOPIPERAZINE DERIVATES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING VINA Broto Santoso
Pharmacon: Jurnal Farmasi Indonesia Vol 13, No 1 (2012)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v13i1.23

Abstract

Dehydrosqualene synthase enzyme has been used as protein target model for exploring docking simulation of pyrazoline analogues. One of diketopiperazine derivates that have similar structure to pyrazoline has antibacterial activity against Staphylococcus aureus (S. aureus). Vina is AutoDock- improved program that capable for molecular screening based on free-energy and binding conformation prediction between ligand and protein target. The aim of these studies is to screen diketopiperazine derivates on dehydrosqualene synthase of S. aureus using Vina. Diketopiperazine derivates, curcumin analogues, curcumin, pentagammavunon derivates (PGV-0 and PGV-1) were calculated for their geometry optimization energy using Gaussian-Density Functional Theory method. 3D-optimized ligands along with reference ligands were screened for their binding energy with dehydrosqualene synthase (2ZCO) by docking using Vina. The lowest values of binding energy were analyzed with statistic method. The results showed that top thirteen ligands of docking binding energy with receptor are diketopiperazine derivates (31%), curcumin analogues (31%), and reference ligands (38%). The new compounds of diketopiperazine derivates and curcumin analogues have better potency of binding energy than curcurmin as lead compound. Keywords: diketopiperazine, Vina, docking, Staphylococcus aureus, curcumin.
Co-Authors Abidi, Subhan R Aflit Nuryulia Praswati Afzalur Rahman Agustina, Rinna Ahmad, Farhand Ahsaninnisa, Azizah Alfarizky, Mustaqim Ananta, Karunia Dinda Andi Suhendi Annisa Wifa Rizqi Madjid Arifa Nursayyida Aulia Rahman Aulia Rahman Auliya, Dhiyahul Bella Permatasani Bintari, Iin Chintika Irianti Dani Cantika Nukitasari Choirulisa, Nur Dwi Dedi Hanwar Dedy Priyatama Dewi, Monarita Puspita Dewi, Triana Ariska Diah Mukti Sari Dimas Satrio Utomo Diva Ratna Shabrina Erwinda Kusumaningtyas Fabiola Irianty Atmaja Fakhmi, Nurul Farras, Naufal Fauzi Ahmad Muda Fauziyah Ardli Oktavianingrum Fitri Kusvila Aziz Fortuna, Tista Ayu Ghiyats Ramadhan Hafid Nugroho Hanidya Fidela Ulayya Haryoto Haryoto Haryoto, H Hidayah Karuniawati Iin Chintika Irianti Dani Bintari Ika Trisharyanti Dian Kusumowati Karisma Enggar Saputri Karunia Dinda Ananta Kasful Asra Sakika Keisya, Aulita Kusumaningtyas, Erwinda Lestari, Susi Indah Lita Windy Aryati M. Kuswandi M. Kuswandi, M. Madjid, Annisa Wifa Rizqi Monarita Puspita Dewi Muhammad Haqqi Hidayatullah Mustaqim Alfarizky Mustika, Yurnanda Ambar Naufal Farras Nur Cholis Endriyatno Nur Dwi Choirulisa Nurul Fakhmi Permatasani, Bella Prastiwi Wulaning Tyas Priyatama, Dedy Pujiastuti, Nurkholifah Rahman, Afzalur Ramadhan, Ghiyats Rani Wulandari Rani Wulandari Ratna Yuliani Ratna Yuliani Rinna Agustina Riyanto, R Rizkiananda Wardani Saputri, Karisma Enggar Sari, Diah Mukti Shabrina, Diva Ratna Subhan R Abidi Susi Indah Lestari Tyas, Prastiwi Wulaning Utomo, Dimas Satrio Wardani, Rizkiananda Wathony, Al Y Yuliansah Yuliansah, Y Yurnanda Ambar Mustika Zafarani Azzuhra, Alifia