The emergence of multidrug-resistant Mycobacterium tuberculosis (MTB) has become a major problem in treating tuberculosis (TB) and shows the need to develop new and efficient drugs for better TB control. This study aimed to use in silico techniques to discover potential inhibitors to the Enoyl-[acyl-carrier-protein] reductase (InhA), which controls mycobacterial cell wall construction. Initially, 391 quercetin analogs present in the KNApSAck_3D database were selected, filters were sequentially applied by docking-based virtual screening. After recategorizing the variables (bond energy prediction and molecular interaction, including hydrogen bond and hydrophobic bond), compounds C00013874, C00006532, and C00013887 were selected as hit ligands. These compounds showed great hydrophobic contributions, and for each hit ligand, 100 ns of molecular dynamic simulations were performed, and the binding free energy was calculated. C00013874 demonstrated the greatest capacity for the InhA enzyme inhibition with ΔGbind = −148.651 kcal/mol compare to NAD (native ligand) presented a ΔGbind = −87.570 kcal/mol. These data are preliminary studies and might be a suitable candidate for further experimental analysis.
Androgenetic Alopecia (AGA) occurs due to over-response to androgens causing severe hair loss on the scalp, and requires the development of new and efficient drugs to treat this condition. This study explores and identifies secondary metabolites from Sansevieriatrifasciata Prain using the LC-MS/MS and in-silico method. The inhibitory activity of bioactive compounds from S. trifasciata Prain against androgen receptors (PDB ID: 4K7A) was evaluated molecularly using docking and dynamics studies by comparing their binding energies, interactions, and stability with minoxidil. The results of the LC-MS/MS analysis identified Methyl pyrophaeophorbide A (1), Oliveramine (2), (2S)-3′, 4′-Methylenedioxy-5, 7-dimethoxyflavane (3), 1-Acetyl-β-carboline (4), Digiprolactone (5), Trichosanic acid (6) and Methyl gallate (7) from the leaves subfraction of this plant. Three alkaloid compounds (compounds 1, 3, and 4), and one flavonoid (compound 2), had lower docking scores of −7.0, −5.8, −5.2, and −6.3 kcal/mol, respectively. The prediction of binding energy using the MM-PBSA approach ensured that the potency of the four compounds was better than minoxidil, with energies of −66.13, −59.36, −40.39, and −40.25 kJ/mol for compounds 1, 3, 2, and 4, respectively. The dynamics simulation shows the stability of compound 1 based on the trajectory analysis for the 100 ns simulation. This research succeeded in identifying the compound and assessing the anti-alopecia activity of Sansevieria trifasciata Prain. Seven compounds were identified as new compounds never reported in Sansevieria trifasciata Prain. Four compounds were predicted to have better anti-alopecia activity than minoxidil in inhibiting androgen receptors through an in silico approach.
Pengelolaan obat yang kurang baik di rumah sakit dapat memberikan dampak yang kurang baik dari segi ekonomi, sosial maupun kesehatan. Penelitian ini bertujuan untuk mengevaluasi pengelolaan obat di Rumah Sakit Bhayangkara Kota Kendari Tahun 2019. Penelitian ini bersifat deskriptif non eksperimental dengan pengambilan data secara retrospektif dan concurent yang disertai wawancara mendalam. Instrumen penelitian menggunakan lembar observasi dan panduan wawancara. Hasil penelitian menunjukkan bahwa kesesuaian item obat dengan Formularium Nasional sebesar 88.14%, kesesuaian item obat dengan Formularium Rumah Sakit sebesar 100%, persentase jumlah item obat yang direncanakan dengan yang diadakan mencapai 100%, frekuensi kurang lengkapnya surat SP/kontrak sebesar 0%, frekuensi pengadaan tiap item obat pertahun sebanyak 6 kali, frekuensi tertundanya pembayaran sebesar 0%, ketepatan data jumlah obat dengan kenyataan pakai obat sebesar 100%, sistem penataan gudang menggunakan sistem FEFO, persentase obat kadaluwarsa atau rusak sebesar 0%, persentase stok mati sebesar 0%, persentase peresepan nama generik mencapai 87.06% dan rata-rata kecepatan pelayanan resep non racikan 3,8 menit dan resep racikan 4,6 menit. Pengelolaan obat di Instalasi Farmasi Rumah Sakit Bhayangkara Kota Kendari Tahun 2019 sudah efisien, namun persentase kesesuaian item obat yang tersedia dengan formularium nasional belum memenuhi dan frekuensi pengadaan obat dalam setahun masih cukup rendah
This study aims to study and determine the behavior of farmers in the use of pesticides on shallots in Wombo Mpanau Village, Tanantovea District. This study uses a simple random method. The data obtained is collected, processed and analyzed. Analysis was carried out to determine the frequency of data in each variable. Primary data obtained through interviews were analyzed to provide a concise picture of groups of data in one frequency table. Types of pests that attack onion in Wombo Mpanau Village are leaf caterpillars, leaf flies, trips, flour dew, and fusarium wilt. The most widely used pest control method is the use of chemical pesticides, which reaches 70% of respondents. The knowledge of farmers on the application of pesticides is relatively good, namely 100% of respondents apply pesticides when there are symptoms of attack and if other controls are unable to overcome the pest attack. Knowledge of farmers on the use of doses of pesticides is relatively good, namely 100% of respondents use the dosage according to the recommendations listed on the packaging. The actions of farmers when applying pesticides in general are not mixing pesticides. The majority of respondents have taken the right action in terms of storing semrot and pesticides in a special place. But on the other hand the awareness of farmers is still low, because there are still many farmers who wash sprayers in rivers or ditches.
The COVID-19 pandemic has become a serious problem today, with its prevalence increasing every day. The SARS-CoV-2 main protease (MPro) is a promising therapeutic target to inhibit replicating and spreading the virus that causes COVID-19. The compounds contained in the Etlingera elatior plant has the potential. This study aimed to examine the compounds' activity in E. elatior against SARS-CoV-2 MPro using in silico methods. A total of seven compounds contained in E. elatior were obtained from the Knapsack database. The compounds were then docked into the SARS-CoV-2 MPro receptor's active site with the PDB ID 6LU7. Afterward, the biological activities were predicted by the PASS prediction webserver. The molecular docking results showed that ergosterol peroxide and sitostenone had the best binding energy with -10.40 kcal/mol and -9.17 kcal/mol, respectively. The in silico PASS prediction showed it has potential as antiviral therapy. It concluded ergosterol peroxide and sitostenone has the potential as SARS-CoV-2 MPro inhibitor candidate.
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