In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells

This study aimed to characterize chitin extracted from Indonesia mangrove crab (Scylla serrata) shells, as well as to assess its in vitro cytotoxic, antioxidant, and HMG CoA reductase inhibitory potentials. In silico molecular docking, molecular dynamic, and ADMET prediction analyses were also carri...

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Main Authors: Inarah Fajriaty, Irda Fidrianny, Neng Fisheri Kurniati, Norsyahida Mohd Fauzi, Sarmila Hanim Mustafa, I. Ketut Adnyana
Format: Article
Language:English
Published: Elsevier 2024-05-01
Series:Saudi Journal of Biological Sciences
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S1319562X24000421
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author Inarah Fajriaty
Irda Fidrianny
Neng Fisheri Kurniati
Norsyahida Mohd Fauzi
Sarmila Hanim Mustafa
I. Ketut Adnyana
author_facet Inarah Fajriaty
Irda Fidrianny
Neng Fisheri Kurniati
Norsyahida Mohd Fauzi
Sarmila Hanim Mustafa
I. Ketut Adnyana
author_sort Inarah Fajriaty
collection DOAJ
description This study aimed to characterize chitin extracted from Indonesia mangrove crab (Scylla serrata) shells, as well as to assess its in vitro cytotoxic, antioxidant, and HMG CoA reductase inhibitory potentials. In silico molecular docking, molecular dynamic, and ADMET prediction analyses were also carried out. Chitin was extracted from mangrove crab shells using deproteination and demineralization processes, Scanning Electron Microscopy (SEM) and Fourier Transform Infrared (FTIR) characterization are then performed. The MTT method was further tested in a study of cell viability, while in vitro method was used to assess HMG CoA reductase inhibitory and antioxidant activities. The extracted chitin was found to have a moderate level of cytotoxic and antioxidant activities. In vitro studies showed that it has an IC50 of 36,65 ± 0,082 μg/mL as an HMG CoA reductase inhibitor, and decreased enzyme activity by 68.733 % at 100 μg/mL as a concentration. Furthermore, in the in silico study, chitin showed a strong affinity to several targets, including HMG CoA reductase, HMG synthase, LDL receptor, PPAR-alfa, and HCAR-2 with binding energies of −5.7; −5.8; −3.6; −5.6; −4.6 kcal/mol, respectively. Based on the ADMET properties, it had non-toxic molecules, which were absorbed and distributed across the blood-brain barrier. The molecular dynamics (MD) simulation also showed that it remained stable in the active sites of HMG CoA reductase receptor for 100 ns. These results indicated that chitin from Indonesian mangrove crab shells can be used to develop more potent HMG CoA reductase inhibitor with antioxidant and cytotoxic activities for effective dyslipidemia therapy.
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spelling doaj.art-b1e64b56187d4e088675bf647a7751ed2024-04-12T04:44:25ZengElsevierSaudi Journal of Biological Sciences1319-562X2024-05-01315103964In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shellsInarah Fajriaty0Irda Fidrianny1Neng Fisheri Kurniati2Norsyahida Mohd Fauzi3Sarmila Hanim Mustafa4I. Ketut Adnyana5Department of Pharmacology and Clinical Pharmacy, School of Pharmacy, Bandung Institute of Technology, Ganesha 10, Bandung 40132, Indonesia; Department of Pharmacy, Faculty of Medicine, Universitas Tanjungpura, Hadari Nawawi, Pontianak 78124, Indonesia; Corresponding authors at: Department of Pharmacy, Faculty of Medicine, Universitas Tanjungpura, Hadari Nawawi, Pontianak 78124, Indonesia (I. Fajriaty)Department of Pharmaceutical Biology, School of Pharmacy, Bandung Institute of Technology, Ganesha 10, Bandung 40132, IndonesiaDepartment of Pharmacology and Clinical Pharmacy, School of Pharmacy, Bandung Institute of Technology, Ganesha 10, Bandung 40132, IndonesiaCentre for Drug and Herbal Development, Faculty of Pharmacy, Universiti Kebangsaan Malaysia, Raja Muda Abdul Aziz, Kuala Lumpur 50300, MalaysiaCentre for Drug and Herbal Development, Faculty of Pharmacy, Universiti Kebangsaan Malaysia, Raja Muda Abdul Aziz, Kuala Lumpur 50300, MalaysiaDepartment of Pharmacology and Clinical Pharmacy, School of Pharmacy, Bandung Institute of Technology, Ganesha 10, Bandung 40132, Indonesia; Corresponding authors at: Department of Pharmacy, Faculty of Medicine, Universitas Tanjungpura, Hadari Nawawi, Pontianak 78124, Indonesia (I. Fajriaty)This study aimed to characterize chitin extracted from Indonesia mangrove crab (Scylla serrata) shells, as well as to assess its in vitro cytotoxic, antioxidant, and HMG CoA reductase inhibitory potentials. In silico molecular docking, molecular dynamic, and ADMET prediction analyses were also carried out. Chitin was extracted from mangrove crab shells using deproteination and demineralization processes, Scanning Electron Microscopy (SEM) and Fourier Transform Infrared (FTIR) characterization are then performed. The MTT method was further tested in a study of cell viability, while in vitro method was used to assess HMG CoA reductase inhibitory and antioxidant activities. The extracted chitin was found to have a moderate level of cytotoxic and antioxidant activities. In vitro studies showed that it has an IC50 of 36,65 ± 0,082 μg/mL as an HMG CoA reductase inhibitor, and decreased enzyme activity by 68.733 % at 100 μg/mL as a concentration. Furthermore, in the in silico study, chitin showed a strong affinity to several targets, including HMG CoA reductase, HMG synthase, LDL receptor, PPAR-alfa, and HCAR-2 with binding energies of −5.7; −5.8; −3.6; −5.6; −4.6 kcal/mol, respectively. Based on the ADMET properties, it had non-toxic molecules, which were absorbed and distributed across the blood-brain barrier. The molecular dynamics (MD) simulation also showed that it remained stable in the active sites of HMG CoA reductase receptor for 100 ns. These results indicated that chitin from Indonesian mangrove crab shells can be used to develop more potent HMG CoA reductase inhibitor with antioxidant and cytotoxic activities for effective dyslipidemia therapy.http://www.sciencedirect.com/science/article/pii/S1319562X24000421CytotoxicAntioxidantHMG CoA reductase inhibitorsChitinIn silicoIn vitro
spellingShingle Inarah Fajriaty
Irda Fidrianny
Neng Fisheri Kurniati
Norsyahida Mohd Fauzi
Sarmila Hanim Mustafa
I. Ketut Adnyana
In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells
Saudi Journal of Biological Sciences
Cytotoxic
Antioxidant
HMG CoA reductase inhibitors
Chitin
In silico
In vitro
title In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells
title_full In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells
title_fullStr In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells
title_full_unstemmed In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells
title_short In vitro and in silico studies of the potential cytotoxic, antioxidant, and HMG CoA reductase inhibitory effects of chitin from Indonesia mangrove crab (Scylla serrata) shells
title_sort in vitro and in silico studies of the potential cytotoxic antioxidant and hmg coa reductase inhibitory effects of chitin from indonesia mangrove crab scylla serrata shells
topic Cytotoxic
Antioxidant
HMG CoA reductase inhibitors
Chitin
In silico
In vitro
url http://www.sciencedirect.com/science/article/pii/S1319562X24000421
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