Aldose reductase is an enzyme that catalyzes one of the steps in the sorbitol (polyol) pathway that is responsible for fructose formation from glucose. In diabetes, aldose reductase activity increases as the glucose concentration increases. The purpose of this research was to identify and develop the use of artemisinin as an anti-diabetic candidate through in silico studies, including reverse docking, receptor analysis, molecular docking, drug scan, absorption, and distributions and toxicity prediction of artemisinin. Based on the results, we conclude that artemisinin can be used as an anti-diabetic candidate through inhibition of aldose reductase

In research, anticancer agents, such as thiourea derivative compounds, and metal complexes, such as those complexed with iron (III) metal, are often studied. The metal complexes are presumably more active than thiourea derivatives as free ligands; some negative effects may be reduced. The computational studies used in this study involved molecular docking with AutoDock and molecular dynamics (MD) simulations using Desmond to evaluate the stability of the interactions. The docking and MD analysis results showed that compounds 2 and 6 had stable interactions with NUDIX hydrolase type 5 (NUDT5)—one of the therapeutic targets for breast cancer—where they had the lowest root mean square deviation (RMSD) and root mean square fluctuation (RMSF) values compared to the other compounds. Together, these compounds are anti-breast cancer drug candidates.

Kanker adalah pembentukan jaringan baru yang abnormal dan bersifat ganas. Efek toksisitas yang ditimbulkan pada setiap senyawa obat antikanker selalu menjadi problem dalam pengobatan kanker dengan cara kemoterapi, maka dari itu perlu dicari alternatife lain untuk mengatasi kanker. Kuersetin telah diketahui mempunyai aktivitas sitotoksik pada sel kanker tapi belum diketahui mekanisme kerjanya. Pada penelitian ini telah dilakukan penelitiaan in silico untuk mengetahui target reseptor dari senyawa kuersetin melalui identifikasi target reseptor melalui http://lilab.ecust.edu.cn/pharmmapper/ dan studi interaksi melalui metode docking. Hasil menunjukkan bahwa kuersetin memiliki aktivitas pada target reseptor proto-onkogen protein-tirosin kinase dan uridin 5-monofosfat sintase. Berdasarkan nilai energi bebas (∆G) dari hasil docking dapat disimpulkan kuersetin memiliki aktivitas terbaik pada protein target uridin 5-monofosfat sintase dengan nilai energi binding affinity sebesar -8,28617 kkal/mol dan berinteraksi dengan residu asam amino yang sesuai dengan active site dari protein target reseptor uridin 5-monofosfat sintase yaitu membentuk 2 ikatan hidrogen dengan residu Tyr 432 dan Gly 450 dan kontak bagian hidrofobik dengan residu Asn 312, Met 371, pro 417.Quersetine: Uridine 5-Monophosphate Synthase Inhibitor as Anticancer Candidate. Cancer is the abnormal formation of new tissue and malignant. Toxicity effects inflicted on any anti-cancer drug compounds has always been a problem in the treatment of cancer by chemotherapy, therefore it is necessary to find other alternatives to treat cancer. Quercetin has been known to have cytotoxic activity on cancer cells but unknown mechanism of action. This study has been conducted in silico to determine the receptor target of the quercetin compound through the identification of target receptors by http://lilab.ecust.edu.cn/pharmmapper/ and interaction studies through docking methods. The results showed that the quercetin has activity on the receptor target proto-oncogene protein-tyrosine kinase and uridine 5- monophosphate synthase. Based on free energy value (ΔG) of the docking results we can conclude the quercetin has the best activity of the receptor target uridine 5- monophosphate synthase with a binding affinity energy value of -8.28617 kcal/mol and interacts with the amino acid residues to the active site of the receptor target 5-uridine monophosphate synthase which form two hydrogen bonds with Tyr 432 and Gly 450 and the hydrophobic contact with Asn 312, Met 371, and pro 417.

Kuwanon-H merupakan senyawa flavonoid dari kulit akar murbei (Morus alba L) yang secara in vitro berpotensi sebagai anti-HIV dibanding senyawa flavonoid lainnya yang terkandung dalam kulit akar murbei seperti morusin dan morusin 4′-glucosida. Telah dilakukan penelitian desain senyawa, penambatan molekular menggunakan ArgusLab 4.0.1 dengan metode ArgusDock, penerapan aturan Lipinski’s Rule of Five menggunakan Marvin Sketch 5.2.5.1dan uji toksisitas menggunakan aplikasi Toxtree secara in silico terhadap turunan senyawa kuwanon-H. Desain enam puluh senyawa turunan kuwanon-H dilakukan dengan cara model pendekatan Topliss pada rantai samping alifatiknya. Hasil penambatan ke-60 turunan senyawa pada reseptor HIV-1 Reverse Transcriptase (1REV) menunjukkan bahwa senyawa terbaik yaitu 3-[(2Z)-3-(siklopropilmetil)but-2-en-1-il]-8-[6-({3-[(2Z)-3-(siklopropilmetil)but-2-en-1-il]-2,4-dihidroksifenil}karbonil)-5-(2,4-di-hidroksilfenil)-3-metilsiklohek-2-en-1-il]-2-(2,4-dihidroksilfenil),7-dihidroksi-4H-kromen-4-on dengan nilai energi bebas yang lebih rendah (-12.5798 kkal/mol) dibandingkan ligan asli (-11.0445 kkal/mol) dan kuwanon-H (-11.0189 kkal/mol). Senyawa terbaik ini tidak memenuhi aturan Lipinski’s Rule of Five. Hasil prediksi uji toksisitas senyawa terbaik menurut parameter Cramer Rules termasuk kategori III, yaitu diprediksi memiliki toksisitas tinggi, menurut parameter Benigni/Bossa Rulebase diprediksi senyawa yang diuji tidak bersifat karsinogenik, genotoksik, dan nongenotoksik, sedangkan menurut parameter Kroes TTC decision tree diprediksi senyawa uji berpotensi toksik.DOI:http://dx.doi.org/10.15408/jkv.v4i1.6867

InhA adalah enoyl-acyl carrier protein reductase didalam Mycobacterium tuberculosis yang merupakan target yang menarik untuk pengembangan obat baru terhadap TBC , penyakit yang membunuh lebih dari dua juta orang setiap tahun. InhA adalah target utama obat isoniazid dalam pengobatan infeksi tuberkulosis. Pada penelitian ini telah disintesis turunan isoniazid yaitu senyawa 3-nitro-N'-[(pyridin-4-yl)carbonyl]benzohydrazide melalui reaksi asilasi antara 3-nitrobenzoil klorida dengan isoniazid dengan menggunakan pelarut tetrahidrofuran. Persentase hasil sintesis adalah 59,11%. Kemurnian hasil sintesis ditunjukkan dengan adanya noda tunggal pada KLT (Komatografi lapis tipis) dan jarak lebur yang sempit. Berdasarkan hasil identifikasi Spektrofotometer UV, Spektrofotometer IR dan Spektrometer 1H-NMR menunjukkan senyawa hasil sintesis 3-nitro-N'-[(pyridin-4-yl)carbonyl]benzohydrazide sesuai dengan yang diharapkan. Selain itu dalam penelitian ini juga dilakukan uji in silico: (1) Uji toksisitas dilakukan dengan menggunakan tiga parameter seperti benigni, crammer rules dan kroes TTC, (2) Interaksi senyawa 3-nitro-N'-[(pyridin-4-yl)carbonyl]benzohydrazide terhadap InhA yang menunjukkan bahwa 3-nitro-N'-[(pyridin-4-yl)carbonyl] benzohydrazide memiliki interaksi dengan reseptor enoyl-acyl carrier protein reductase (InhA) lebih baik daripada isoniazid dengan nilai binding affinity 3-nitro-N'-[(pyridin-4-yl)carbonyl]benzohydrazide sebesar -9,17647 kkal/mol dan isoniazid -7,1034 kkal/mol.

Microalgae is a phytoplankton that has antimicrobial activity. From 20 blue-green microalgae species, 78% have antibacterial activity and 42% antifungal activity, but there are still many other microalgae species that have unknown their activities. One of the microalgae whose unknown antimicrobial potential is Spirulina plantentis. The purpose of this study was to determine the antimicrobial potential of autotrophic microalgae (Spirulina plantentis) which can be used as antimicrobial compounds from natural materials. This study used the agar diffusion method to see the antimicrobial activity of autotrophic microalgae. Microalgae suspension was tested their antimicrobial activities by using Staphylococcus aureus, Escherichia coli, and Candida albicans. The result shows that the MICs of Spirulina plantentis suspension against C. albicans, E. coli and S. aureus were 62.5 ppm, 125 ppm and 500 ppm. The MBCs against C. albicans, E. coli and S. aureus were 125 ppm, 250 ppm and 500 ppm. Antimicrobial activity of Spirulina plantentis suspension exhibited week against C. albicans and E. coli, but no antimicrobial activity against S. aureus. Spirulina plantentis produced inhibition zone against C. albicans by 3.9 mm at 125 ppm and 15.6 mm at 250 ppm, against S. aureus and E. coli by 1.4 mm at 500 ppm and 1.6 mm at 1000 ppm. Against E. coli by 8.55 mm at 500 ppm and 12 mm at 1000 ppm.