In silico screening of Andrographis paniculata secondary metabolites as anti-diabetes mellitus through PDE9 inhibition

Ischak, NettyIno; Ode, LaAman; Hasan, Hamsidar; Kilo, AkramLa; Asnawi, Aiyi

doi:10.4103/1735-5362.363619

Cited by 6 publications

(4 citation statements)

References 3 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…ΔG gas represented the energy obtained from the sum of bonding and non-bonding energies. The bonding energy included bond, angle, and dihedral energies, while the non-bonding energy was contributed by van der Waals and electronic energies [25].…”

Section: Resultsmentioning

confidence: 99%

Computational Study of Phytopharmaceutical Antidiabetic Potential of Gorontalo Traditional Medicine Plants

Kilo

2023

J. Kartika Kimia

View full text Add to dashboard Cite

Diabetes Mellitus (DM) was a disease characterized by the occurrence of hyperglycemia. This study aimed to analyze the activity of compounds in traditional medicinal plants as potential antidiabetic candidates using the MM method and to analyze the interactions of compounds contained in traditional medicinal plants that could be used as antidiabetic drugs. The methods used were Molecular docking and Molecular dynamics, with the Aldose reductase 2HV5 receptor and the ligand ZST. Based on the research findings, the active compounds identified as potential antidiabetic drugs were Calebin_A and alpha_tocotrienol. Docking method validation on Protein 2HV5 using the natural ligand ZST showed an RMSD of 0.66 Å. The best results from molecular docking were obtained with Calebin_A, which had a binding affinity of -11.3 kcal/mol, and alpha_tocotrienol, which had a binding affinity of -11.2 kcal/mol. The results of the molecular dynamics method on the best complexes were evaluated by considering the changes in system energy, system temperature, pressure, RMSD, RMSF, and binding free energy (∆G). The standard ligand ZST had a value of -30.43 kcal/mol, the test ligand calebin_A had a value of -34.48 kcal/mol, and alpha_tocotrienol had a value of -39.46 kcal/mol.

show abstract

Section: Resultsmentioning

confidence: 99%

Computational Study of Phytopharmaceutical Antidiabetic Potential of Gorontalo Traditional Medicine Plants

Kilo

2023

J. Kartika Kimia

View full text Add to dashboard Cite

show abstract

“…Ion lawan, seperti Na + dan Cl -, dimasukkan ke dalam sistem sampai kondisi netral (untuk detailnya, lihat Asnawi et al 2022) [15]. Tahapan terakhir menggunakan algoritma gmx_MMGBSA dan gmx_MMGBSA_ana untuk menghitung energi ikatan dan kontribusi residu terhadap energi ikatan dalam kompleks [16,17].…”

Section: Dinamika Molekulunclassified

Penambatan Molekul dan Dinamika Molekul beberapa Fitokimia dari Acalypha Indica L. sebagai Inhibitor Matriks Metalloproteinase9

Asnawi¹,

Febrina

Aligita

et al. 2023

J Sains Farm Klin

View full text Add to dashboard Cite

Kanker adalah penyakit yang berhubungan dengan metastasis, invasi jaringan, pertumbuhan tumor abnormal, remodeling jaringan, atau peradangan [1]. Matrix metalloproteinases (MMP) mencontohkan kelompok proteinase yang paling signifikan [2]. Hal ini berkaitan dengan berbagai penyakit, mulai dari gangguan pernafasan hingga gangguan autoimun dan bahkan kanker [3]. Sudah diketahui dengan baik bahwa MMP memiliki efek pada kemampuan metastatik kanker dan terlibat dalam sejumlah jalur pensinyalan. MMP terdiri dari lebih dari 20 protease, yang merupakan produk dari gen yang berbeda yang menunjukkan fungsi yang sedikit berbeda. Keluarga enzim MMPs ditentukan oleh ion Zn 2+ di pusat katalitik, yang dikenal luas sebagai matriksin. Matriksins ini Article history

show abstract

“…Docking validation was done by determining the Root Mean Square Deviation (RMSD) value. The redocking process was considered successful if the RMSD value was less than 2.0 Å [12], [16]. The redocking process was performed using the AutoDock Vina program version 1.5.6.…”

Section: Redocked the Native Ligand To The Macromoleculementioning

confidence: 99%

Molecular Docking of Secondary Metabolite Compounds of Andrographis Paniculata Plant as Potential Covid-19 Drug Candidate

Ishak,

La Kilo,

Halidi

et al. 2023

J. Sains Kes.

View full text Add to dashboard Cite

The aim of this research was to investigate the interaction between secondary metabolite compounds and the Mpro receptor, which was the main protein in Covid-19. Ligand-receptor interactions were studied using the Molecular Docking method. The validation results indicated that the test ligand Andrographolide had a higher affinity value compared to the standard ligand, with a value of -6.6 kcal/mol compared to the standard ligand's -7.5 kcal/mol. Additionally, the compound 14-Acetyl-3,19-isopropylideneandrographolide, 5,4 dihydroxy-7,8,2',3'-tetramethoxyflavone-5-glucoside had an affinity of -7.5 kcal/mol, Andrographidin A had -7.6 kcal/mol, Andrographiside had -7.7 kcal/mol, Skullcapflavone I had 7.7 kcal/mol, 5-Hydroxy-7,8,2'-trimethoxyflavone-5-glucoside had -7.7 kcal/mol, Apigenin had 7.7 kcal/mol, 5-Hydroxy-7,8-dimethoxyflavone-5-glucoside had -7.8 kcal/mol, Neoandrographolide had -7.8 kcal/mol, Andropanoside had -7.9 kcal/mol, Wogonin-5 glucoside had -8.1 kcal/mol, 5,2',3'-Trihydroxy-7,8-dimethoxyflavone-3'-glucoside had -8.4 kcal/mol, and Bisandrographolide had -8.5 kcal/mol. From the molecular docking results, the secondary metabolite compounds from the Andrographis paniculata plant exhibited significant interactions surpassing the standard ligand N3. Active residue interactions observed included Phe140, Leu141, Asn142, Gly143, His163, Glu166, Gln189, and Thr190.

show abstract

In silico screening of Andrographis paniculata secondary metabolites as anti-diabetes mellitus through PDE9 inhibition

Cited by 6 publications

References 3 publications

Computational Study of Phytopharmaceutical Antidiabetic Potential of Gorontalo Traditional Medicine Plants

Computational Study of Phytopharmaceutical Antidiabetic Potential of Gorontalo Traditional Medicine Plants

Penambatan Molekul dan Dinamika Molekul beberapa Fitokimia dari Acalypha Indica L. sebagai Inhibitor Matriks Metalloproteinase9

Molecular Docking of Secondary Metabolite Compounds of Andrographis Paniculata Plant as Potential Covid-19 Drug Candidate

Contact Info

Product

Resources

About