DOCKING AND MOLECULAR DYNAMIC SIMULATIONS STUDY TO SEARCH CURCUMIN ANALOGUE COMPOUNDS AS POTENTIAL INHIBITOR AGAINST SARS-C0V-2: A COMPUTATIONAL APPROACH

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UEU » Journal » Kesehatan Masyarakat
Posted by [email protected] at 29/07/2021 11:16:54 • 393 Views

DOCKING AND MOLECULAR DYNAMIC SIMULATIONS STUDY TO SEARCH CURCUMIN ANALOGUE COMPOUNDS AS POTENTIAL INHIBITOR AGAINST SARS-C0V-2: A COMPUTATIONAL APPROACH

Studi Docking dan Simulasi Dinamis Molekuler untuk Mencari Senyawa Analog Kurkumin Sebagai Potensi Inhibitor Terhadap SARS-C0V-2: Pendekatan Komputasi

Created by :
Neni Frimayanti ( None )
Adel Zamrib; Yum Eryantib; Noval Herfindob; Veza Azteria

Subject:	SENYAWA PANDEMI
Alt. Subject :	COMPOUND PANDEMIC
Keyword:	coronavirus docking molecular dynamic curcumin lopinavir

Description:

work hard to find a vaccine or drug to inhibit the development of the coronavirus. Many drugs have been used, such as remdesivir, lopinavir, and chloroquine. However, how effective is the use of these drugs for inhibiting the coronavirus�s growth? There is no research has been done. Curcumin is now known as one of the compounds that have some biological activities, and it is also can potentially be used as a C0V-2 inhibitor. The computational study, i.e., molecular docking and molecular dynamic, can help researchers to predict which compounds have the potential as an inhibitor against the C0V-2 coronavirus. In this study, lopinavir was used as a positive control. Lopinavir and 45 curcumin analog compounds were docked against the main protease protein with 6LU7 PDB ID. Based on the docking results, it was discovered that compound 1, compound 2, and compound 4 have the same binding orientation as lopinavir. Molecular dynamic simulation with the lowest binding free energy conformation was used to check these compounds� stability. Only compound 4 was maintained to observe hydrogen bonding with Lys5 and Lysi37 with a distance of 2.9 A. The distance of hydrogen bonds and binding free energy over simulation time is essential to elucidate the potential compound�s affinity. For then, compound 4 can be used as a potential inhibitor against the C0V-2 coronavirus.

Date Create	:	29/07/2021
Type	:	Text
Format	:	pdf
Language	:	Indonesian
Identifier	:	UEU-Journal-11_1770
Collection ID	:	11_1770

Source :
Jurnal Kimia Sains dan Aplikasi 24 (3) (2021): 85-90

Relation Collection:
Fakultas Ilmu-Ilmu Kesehatan

Coverage :
Civitas Akademika Universitas Esa Unggul

Rights :
@2021 Perpustakaan Universitas Esa Unggul

Publication URL :
https://digilib.esaunggul.ac.id/docking-and-molecular-dynamic-simulations-study-to-search-curcumin-analogue-compounds-as-potential-inhibitor-against-sarsc0v2-a-computational-approach-20956.html

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