Thesis

The Potential of Gynura Divaricata Interaction with Malaria Blood-Stage Proteins Using in-Silico Approach

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Malaria is a parasitic infection affecting people worldwide, with P. falciparum being the most
dangerous. Identifying more validated asexual and sexual blood-stage drug targets may be key to
malaria eradication and control for a variety of reasons. Gynura divaricata (Lour.) Merr. is an
Indonesian medicinal herb that contains various natural compounds with antibacterial and
potentially antimalarial properties. This study aims to do an in-silico study to evaluate the G.
divaricata antimalarial property by inhibiting P. falciparum asexual and sexual blood-stage proteins.
By performing a systematic review, four vital proteins (PfHT1, PfKRS1, PfCDPK1, and PfROM4) were
identified as potential targets and docked with fifteen G. divaricata-derived compounds from four
chemical classes. Proteins and ligands were procured from Phyre2 and the PubChem database (NCBI)
respectively, where the modeled proteins demonstrated excellent confidence and coverage. The
binding pockets were predicted using the CASTp 3.0 server. Molecular docking was performed within
PyRx 0.8 using Autodock Vina, yielding binding affinities ranging from -7.7 to -10.1 kcal/mol, and was
validated by i) docking decoy ligands to the proteins; ii) Ramachandran plot and SWISS-MODEL
scores. Using BIOVIA Discovery Studio, the interacting residues were visualized in two and three
dimensions. Molecular dynamics simulations were done using CABS-flex2. Three proteins (PfHT1,
PfKRS1, and PfCDPK1) showed potentially stable interactions with identified ligands from the steroidal and triterpenoid classes. Hence, the natural compounds can be further evaluated for drug compatibility via in-vitro and in-vivo studies.

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Availability

Detail Information

Series Title

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Call Number

BM 22-013

Publisher

i3L, Jakarta : i3L, Jakarta., 2022

Collation

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Language

English

ISBN/ISSN

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Classification

NONE

Content Type

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Media Type

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Carrier Type

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Edition

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Subject(s)

Malaria
Plasmodium falciparum
Gynura divaricata
Blood-stage proteins

Specific Detail Info

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Statement of Responsibility

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