Judul: Exploration of potential inhibitors of Plasmodium falciparum diadenosine tetraphosphate hydrolase (PfAp4AH) from Indonesian herbal plants
Abstrak: Penyakit malaria memerlukan upaya pengobatan baru yang lebih efektif. Salah satunya melalui pencarian inhibitor protein yang bersifat esensial dalam siklus hidup parasit penyebab malaria, Plasmodium falciparum. Penelitian ini menargetkan diadenosin tetrafosfat hidrolase (PfAp4AH) dan ligan inhibitor dieksplorasi dari tanaman herbal Indonesia. Penentuan daerah penambatan didasarkan pada analisis druggability pocket dan tingkat konservasi pada pocket pada keberadaan residu asam amino yang tidak terkonservasi pada Ap4AH manusia (HsAp4AH) namun terdapat pada PfAp4AH (Pro133 dan Ser135). Penapisan 2099 ligan herbal secara simultan digunakan VINA pada YASARA, lalu ligan terbaik dipilih untuk divalidasi lebih lanjut menggunakan program Autodock4 melalui Google Colab. Hasil penelitian menunjukkan 14 senyawa aktif yang potensial sebagai inhibitor PfAp4AH berdasarkan analisis energi bebas ikatan (ΔG), uji bioavailabilitas serta interaksi ligan dengan Pro133 dan Ser135 pada reseptor. Senyawa cudraflavone A, 8-C-glucosyl-5-deoxykaempferol, dan calophyllic acid adalah senyawa paling potensial berdasarkan keseluruhan parameter analisis, dengan nilai ΔG berturut-turut -8.65, -8.55, dan -8.05 kkal/mol., Malaria requires new and more effective treatment efforts. One of them is the search for protein inhibitors that are essential in the parasite's life cycle that causes malaria, Plasmodium falciparum. This study targets diadenosine tetraphosphate hydrolase (PfAp4AH) and inhibitory ligands explored from Indonesian herbal plants. The binding site determination was based on analysis of the druggability pocket and the conservation level in the pocket in the presence of amino acid residues that were not conserved in human Ap4AH (HsAp4AH) but were present in PfAp4AH (Pro133 and Ser135). VINA screened 2099 ligands simultaneously on the Yasara platform, the best ligands were selected for further validation using the Autodock4 program via Google Colab. The results showed 14 potentially active compounds as PfAp4AH inhibitors. This selection was based on the analysis of binding free energy (ΔG), bioavailability, and the interaction of the ligand with Pro133 and Ser135 at the receptor. Cudraflavone A, 8-C-glucosyl-5-deoxykaempferol, and calophyllic acid were the most potent compounds based on the overall analysis parameters, with G values of -8.65, -8.55, and -8.05 kcal/mol, respectively.
Keyword: inhibitor, ligan, malaria, PfAp4AH, penapisan virtual

Judul: In Silico Screening of Antimalarial  Compounds from Sunflower (Helianthus annuus) against PfDHODH Targets
Abstrak: Proliferasi Plasmodium falciparum dihidroorotat dehidrogenase (PfDHODH), yakni salah satu enzim yang berperan penting dalam pertumbuhan sel malaria, perlu dihambat dengan senyawa alami sebagai alternatif. Pengembangan obat baru perlu diprediksi melalui metode in silico agar menghemat biaya dan waktu, melalui cara komputasi. Penelitian ini bertujuan menapis secara virtual, dengan teknik simulasi, penambatan molekuler senyawa dari bunga matahari (Helianthus annuus) sebagai inhibitor enzim PfDHODH secara in silico berdasarkan prediksi farmakokinetik dan toksisitas. Hasil penelitian menunjukkan ligan hispidulin dari kelompok senyawa flavonoid merupakan salah satu ligan yang memiliki energi pengikatan terbaik, yaitu -8,03 kkal/mol, dan diprediksi berpotensi sebagai kandidat obat antimalaria berdasarkan parameter nilai energi afinitas, keserupaan tapak ikat, prediksi farmakokinetik, dan toksisitas., The proliferation of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH), an enzyme that plays an important role in the growth of malaria cells, needs to be inhibited using natural compounds as an alternative. The development of new drugs needs to be predicted through in silico methods to save costs and time through computational means. This study aims to perform virtual screening, through molecular docking simulation, of compounds from sunflower (Helianthus annuus), in inhibiting the PfDHODH based on predictions of pharmacokinetics and toxicity. The results showed that hispidulin, belonging to the flavonoids group, was the ligand with the best binding energy of -8.03 kcal/mol and was predicted to be a potential antimalarial candidate based on the parameters of affinity energy, binding site similarity, pharmacokinetic prediction, and toxicity.
Keyword: antimalaria, Helianthus annuus, hispidulin, penambatan molekuler, PfDHODH

Judul: Centrality test for Non-Normal And Skewed Population
Abstrak: The t modified 2 test is more robust than t test for skewed popnlation. This test tolerate the population skewness from -1.2 to 1.2 sample size is reather than 25. The sign test robust to the populated skewed population, but the value of the estimated always close to the size of the tcst. Wilcoxon test is not robust to the population skewness. This test is more suittalble for Symmetric population
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