This research aims to computationally characterize HSA 4K2C protein and describe as well as its ability to bind transition metal ions. Data mining is performed to obtain HSA 4K2C from PDB and transition metal ions such as Cu2+ (ID: 27099), Fe2+ (ID: 27284), Mn2+ (ID: 27854), Mn3+ (ID: 105130) and Fe3+ (ID: 29936) from PubChem. The analysis consists of ProtParam, Motif Search, CFSSP, DLP-SVM, and docking. Docking used PyRx Autodock Vina. Analysis of receptor-ligand interactions used DS 2016. The results of the ProtParam analysis provide some information on HAS 4K2C, which is it has 585 amino acids with an isoelectric point (pI) of 5.67, an index of protein instability of 38.85, then total amino acids (aa) residues of negatively charged (Asp + Glu) are 98 while the positively charged ones (Arg + Lys) are 83. Motive Search shows that there are three HSA motifs namely motif 1 (aa. 551-575), motif 2 (aa. 353-377), and motif 3 (aa. 61-185). CFSP shows α -helix structure is the dominant structure compared to β-sheet, turn and coil in 4K2C. DLP-SVM shows two domain linkers where DL-1 (aa. 410-451) and DL-2 (aa. 96-122). Docking shows the ability of HSA 4K2C in binding metal ions such as Cu2+, Fe2+, Mn2+, Mn3+ and Fe3+.
Objectives: Albumin in diabetes mellitus undergoes conformational changes that affect the ability as an endogenous scavenger. Treatment with astaxanthin (ASX) expected to improve the function of albumin in case of diabetes mellitus. The objectives of this study are to compare the capability of ASX and metformin to prevent conformational changes on glycated albumin. Methods: Data mining is performed to obtain human serum albumin (HSA) (4K2C), glucose (79025), ASX (5281224), and metformin (4091). Data preparation used PyRx and Discovery Studio 2016 Client. PyRx is utilized for docking and analysis of receptor-ligand interactions with LigPlus and Discovery Studio 2016 Client. YASARA is used for molecular dynamics simulations with a running time of 15.000 ps. Results: A description of the glycated-HSA (gHSA) conformational changes that are bound to metformin has been successfully carried out. Changes that occur were unfolding and release of bonds in gHSA. Unfolding on gHSA includes the release of bonds between sites A and B. The root mean square deviation (RMSD) backbone value of metformin-gHSA shows a significant difference with gHSA at 8650 ps where gHSA showed 6.47 nm while the metformin-gHSA was 8.06 nm and continues to increase up to 15.72 nm at the end of the simulation. RMSD and root mean square fluctuation residues of gHSA which were interacted with ASX showed conditions close to normal HSA. In 11725 ps ASX-gHSA remained stable at 5.78 nm, whereas gHSA increased to 8.13 nm. gHSA at the end of the simulation showed a number of 9.052 nm while the normal HSA was 7.561 nm. Conclusion: This result indicated that ASX prevents gHSA from possible unfolding.
Glycated human serum albumin (gHSA) undergoes conformational changes of proteins caused by free radicals. The glycation process results in a reduced ability of albumin as an endogenous scavenger in diabetes mellitus type 2 (T2DM) patients. Astaxanthin (ASX) has been shown to prevent gHSA from experiencing unfolding events and improve protein stability of gHSA and HSA through molecular dynamics. In this study, astaxanthin is complexed with transition metal ions such as copper (Cu 2+ ) and zinc (Zn 2+ ) in two modes (M) and (2M). Complexing astaxanthin with Cu 2+ and Zn 2+ is expected to increase astaxanthin's ability as an endogenous scavenger than in native form. This research aims to characterize the antiradical property of ASX, ASX-Cu 2+ and ASX-2Cu 2+ , ASX-Zn 2+ , and ASX-2Zn 2+ with density functional theory (DFT) and to compare the capability to prevent conformational changes on glycated albumin through molecular dynamics simulation. DFT as implemented in Gaussian 09W, was used for all calculations. Analysis of data using GaussView 6.0. LANL2D2Z basis set and B3LYP density functional used for frequency analysis and optimization. The AutoDock Vina implemented in PyRx 0.8 is used to and receptor-ligand interactions analysis with the DS 2016 Client. YASARA for molecular dynamic simulation with 15,000 ps as running time. DFT analyzes such as energy gaps, HOMO, and LUMO patterns and electronic properties have shown that ASX-metal ions complex is better than ASX in native state as antioxidants. These results are also supported by the molecular dynamics simulation (RMSD backbone, RMSDr, RMSFr, and movie visualization), where the addition of ASX-metal ions complex on gHSA are better than ASX as a single compound in preventing gHSA from possible unfolding and maintaining protein molecule stability.
The use of Natural Growth Promoters (NGP) in phytobiotics as a substitute for Antibiotics Growth Promoters (AGP) is being intensively used by utilizing Indonesian herbal medicinal plants in the form of herbal pulp to spur growth, increase feed efficiency and productivity and suppress feed conversion. This study aimed to obtain information about the complex of calcium and herbal pulp in the feed ration of ducks to blood profile (hematocrit, haemoglobin, erythrocytes, leukocytes and leukocyte differentiation (lymphocytes, heterophile, monocytes, eosinophils, basophils and H / L ratios)). This study used 120 24-week-old mojosari laying ducks with cages randomly divided into 6 treatments with 4 tests (5 mojosari ducks each). The treatment in this study consisted of: P0 (basal feed without antibiotics), P1 (basal feed + antibiotics (zinc bacitracin) 0.1%), P2 (basal feed + phytobiotic calcium 0.25%), P3 (basal feed + phytobiotic calcium 0.5%), P4 (basal feed + phytobiotic calcium 0.75%) and P5 (basalt feed + calcium phytobiotics 1%). Treatment feeding for 60 days. Samples are collected at the end of the study period for a complete blood test. Statistical data analysis using one-way ANOVA, if it has a real effect, will be followed by Duncan's further test with data visualization using the Prism application. The results showed that the complex administration of calcium and phytobiotic herbal pulp in the feed did not significantly affect the value of hematocrit, haemoglobin, erythrocytes, leukocytes, and leukocyte differentiation compared to the control (P>0.05). Based on the study results, it was concluded that the administration of calcium pulp of phytobiotic herbs in feed with different levels for 60 days did not affect the blood profile of mojosari laying ducks, but the condition was still in normal physiology. Keywords: Calcium and Blood profile; Herbs pulp; Phytobiotics; Mojosari laying ducks. Abstrak Penggunaan Natural Growth Promotor (NGP) dalam fitobiotik sebagai pengganti Antibiotics Growth Promoters (AGP) sedang gencar digunakan dengan memanfaatkan tanaman obat herbal Indonesia berupa ampas jamu untuk memacu pertumbuhan, meningkatkan efisiensi pakan dan produktivita serta menekan konversi pakan. Tujuan penelitian ini untuk mendapatkan informasi tentang kompleks kalsium dan ampas jamu di dalam ransum pakan itik terhadap gambaran profil darah (hematokrit, hemoglobin, eritrosit, leukosit dan diferensisasi leukosit (limfosit, heterofil, monosit, eosinophil, basophil dan rasio H/L)). Penelitian ini menggunakan 120 ekor itik petelur mojosari fase layer berumur 24 minggu dengan kandang postal yang secara acak di bagi menjadi 6 perlakuan dengan 4 ulangan (masing-masing perlakuan 5 ekor itik mojosari). Perlakuan pada penelitian ini terdiri atas: P0 (pakan basal tanpa antibiotik), P1 (pakan basal + antibiotik (zinc bacitracin) 0,1%), P2 (pakan basal + kalsium fitobiotik 0,25%), P3 (pakan basal + kalsium fitobiotik 0,5%), P4 (pakan basal + kalsium fitobiotik 0,75%) dan P5 (pakan basal + kalsium fitobiotik 1%). Pemberian pakan perlakuan selama 60 hari. Sampel dikoleksi akhir periode penelitian untuk dilakukan pemeriksaan darah lengkap. Analisis data secara statistik menggunakan ANOVA one way, jika berpengaruh nyata dilanjutkan dengan uji lanjut Duncan dengan visualisasi data menggunakan aplikasi Prism. Hasil penelitian menunjukkan pemberian kalsium ampas jamu fitobiotik didalam pakan tidak berpengaruh signifikan terhadap nilai hematokrit, hemoglobin, eritrosit, leukosit dan diferensisasi leukosit dibanding kontrol (P>0,05). Berdasarkan hasil penelitian disimpulkan bahwa pemberian kalsium ampas jamu fitobiotik didalam pakan dengan level berbeda selama 60 hari tidak berpengaruh terhadap profil darah itik petelur mojosari tetapi kondisi tersebut masih dalam fisiologis normal. Kata kunci: Ampas jamu; Fitobiotik; Itik petelur mojosari; Kalsium dan Profil darah.
Glycated human serum albumin (gHSA) undergoes conformational changes and unfolding events caused by free radicals. The glycation process results in a reduced ability of albumin to act as an endogenous scavenger and transporter protein in diabetes mellitus type 2 (T2DM) patients. Astaxanthin (ASX) in native form and complexed with metal ions (Cu2+ and Zn2+) has been shown to prevent gHSA from experiencing unfolding events. Furthermore, it improves protein stability of gHSA and human serum albumin (HSA) as it is shown through molecular dynamics studies. In this study, the ASX/ASX-metal ion complexes were reacted with both HSA/gHSA and analyzed with electronic paramagnetic resonance (EPR) spectroscopy, rheology and zeta sizer (particle size and zeta potential) analysis, circular dichroism (CD) spectroscopy and UV-Vis spectrophotometer measurements, as well as molecular electrostatic potential (MEP) and molecular docking calculations. The addition of metal ions to ASX improves its ability to act as an antioxidant and both ASX or ASX-metal ion complexes maintain HSA and gHSA stability while performing their functions.
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