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Breast cancer is a serious challenge in both developed and developing countries, with current therapies still limited and potentially producing adverse side effects. To optimize breast cancer drug development, this study adopted an in-silico design approach. The aim is to develop radiopharmaceutical drugs with minimal side effects. Methods involved molecular docking analysis, molecular dynamics, drug scan, and pharmacokinetic profile prediction of the original ligan as well as the radioligand. Results showed that the radioligand had better binding energy and inhibition constant than tamoxifen as a comparator drug which is -11.31 kcal/mol and 0.00511 µM. Molecular dynamics analysis revealed that the radioligand compound exhibits comparable RMSD, RMSF, and stability metrics to the native ligand at the GRPR receptor with average RMSD and RMSF of 5.263 Å and 2.285 Å, respectively. By considering the results of these various methods, the radioligand compound shows potential as an effective radiopharmaceutical drug in breast cancer therapy.

In December 2019, the first COVID-19 cases were in Wuhan, China. This case is a global concern and a threat to public health. Based on previous research using molecular docking methods, it was found that flavonoids exhibit strong inhibitory activity in SARS-CoV-2 main proteases. The study aims to determine the flavonoid compound Syzygium cumini (L.) Skeels can interact with the SARS-CoV-2 main protease receptor and can be used as a candidate for COVID-19 therapy with virtual screening. Myricetin 4”-O-acetyl-2-O-gallate has the lowest Gibbs free energy (ΔG) of -9.82 kcal/mol. The molecular dynamics of the best compound, Myrcetin 4-O-acetyl-2-O-gallate, RMSD, and RSMF values are quite stable. As a result of pharmacokinetic prediction and toxicity, the best compounds have a relatively good pharmacokinetic profile and are non-toxic. Thus, it can be concluded that the compound Myricetin 4”-O-acetyl-2-o-gallate in the Syzygium cumini (L.) Skeels is predicted to interact with the SARS-CoV-2 main protease receptor (7C6S) as a potential drug candidate for COVID-19 therapy.

The Bis-(1-(2,4-dichlorobenzoyl)-3-methylthiourea) iron (III) complex has been synthesized from the reaction between 1-(2,4-dichlorobenzoyl)-3-methylthiourea and Fe (III) metal ion by reflux method with ethanol solvent at a temperature of 75°C for 7 hours. It was characterized by a hot stage microscope (HSM), UV-Vis, FT-IR, and mass spectroscopy. The % yield of the synthesis result was 97.58%. From the docking study on the ribonucleotide reductase enzyme, the binding affinity value was -7.76 kcal/mol, and the inhibition constant was 2.11 mM. The Bis-(1-(2,4-dichlorobenzoyl)-3 methylthiourea) iron (III) complex compounds can be synthesized and predicted as anticancer candidates.

Context: The number of breast cancer patients from year to year is increasing, accompanied by an increase in global mortality; the position in Indonesia has reached 60-70% with end-stage conditions. ERα antiproliferative activity exists in α-mangostin compounds, but this compound still has several physicochemical problems, including its solubility. Therefore, efforts are needed to increase the activity of α-mangostin and its affinity as an alpha estrogen receptor antagonist through a structure-based design method. Aims: To obtain new compounds derived from α-mangostin in the form of a metal complex with cobalt (AM-Co), platinum (AM-Pt), and iron (AM-Fe) as medicinal ingredients that can be used as breast cancer therapeutic agents. Methods: The research methods include in silico studies (pharmacokinetic and toxicity prediction, molecular docking, and molecular dynamics), semi-synthesis to form a complex compound, and testing cytotoxic activity against MCF-7 and T-47D human breast cancer cells. Results: From the in vitro test results, it can be seen that the AM-Pt compound showed the best anticancer activity on MCF-7 cells compared to others from IC50 and SI values; this was supported by the results of in silico studies either through molecular docking or molecular dynamics, where this compound was more effective. Conclusions: Furthermore, it can be used as an anticancer candidate; particularly, its activity is predicted to be more potent as an ERa antagonist than a-mangostin and cisplatin.

Diabetes Mellitus (DM) is a chronic disease that occurs when the pancreas does not produce enough insulin, or the body cannot use insulin effectively. Type 2 DM treatment can be done using antidiabetic drugs, but the continuous use of synthetic drugs will cause side effects. Empirically, the people of Nias Indonesia use palm juice (Arenga pinnata Merr.) as an antidiabetic, which can reduce blood glucose levels. This study aimed to find the active compounds in palm juice that can potentially be an antidiabetic type 2 using an in silico approach. The methods used were toxicity screening, profile pharmacokinetics, drug scanning, docking, and molecular dynamics simulation. Screening, molecular docking, and molecular dynamics of 30 compounds generated from pyrazine and furan revealed that two compounds, PF 16 and PF 30, can bind to receptors and produce lower ∆G values than metformin HCl. Molecular dynamics simulation results using the MM-GBSA calculation method showed that the PF 16 compound was more selective than the 2PDY (aldose reductase) with a value of -39.23 kcal/mol, while compound PF 30 was more selective to 1Z89 (aldose reductase) with a value of -7.36 kcal/mol. It can be concluded that the level of affinity of the PF 30 compound to the 1Z89 receptor and the PF 16 compound to the 2PDY were predicted to have the potential as antidiabetic (DM type 2).

This research is backed by the frequent use of herbal plants in the community, one of which is the saga (Abrus precatory L.), which is used to reduce body temperature in the Tirtajaya District, Karawang Regency. Saga leaves contain several secondary metabolites with potential antipyretics, one of which is flavonoids. The study aimed to determine the inhibitory activity of flavonoid compounds of saga leaves as inhibitors of COX-2 receptors and IL-1 receptors that reduce fever. The methods used were pharmacokinetic and toxicity studies, molecular docking, and molecular dynamic simulation. The outcomes of molecular docking experiments with seven flavonoid-derived compounds from saga leaves targeting cyclooxygenase-2 (4PH9) receptors revealed that isohemiphloin compounds exhibited the most favorable Gibbs free energy (ΔG) at -7.08 kcal/mol. In the case of interleukin-1 (5R85), cirsimaritin compounds displayed the lowest Gibbs free energy (ΔG) at -7.78 kcal/mol. The analysis of drug screening results indicates that the best compound adheres to four of the five Lipinski rules. Furthermore, the predictions for pharmacokinetics and toxicity are fairly good, as the best compound demonstrates a favorable pharmacokinetic profile and is determined to be non-toxic. These findings collectively suggest that the isohemiphloin compound from saga leaves may be a promising candidate for developing an antipyretic drug, particularly due to its predicted interaction with the cyclooxygenase-2 (4PH9) receptor.

The SIRT1 is overexpressed in a number of cancers. As a result, inhibiting SIRT1 may be used as a cancer treatment technique. Modification of 1-benzoyl-3-methylthiourea derivatives was carried out in this study by changing the aromatic side. The designed compounds (94) were subjected to in silico docking, pharmacokinetics, and preclinical testing. In the docking sample, the (4-decyl-N-(methylcarbamothioyl)benzamide (91), 2-(benzyloxy)-N-(methylcarbamo-thioyl)benzamide (93) and N-(methylcarbamothioyl)-2-naphthamide (94) were predicted to display better inhibition of SIRT1, so they were chosen for subsequent molecular dynamic studies. The compound 93 is proposed as a possible anticancer candidate that inhibits SIRT1 based on the screening results from molecular docking, pharmacokinetic predictions, and molecular dynamics.

Cancer is a disease characterized by cells forming abnormally so that a buildup can cause lumps. Drug compounds used for anticancer treatment by chemotherapy become a severe problem because they have dangerous side effects and can affect patient’s quality of life. This study aims to discover new drug compounds with lowered toxicity effects. This was achieved by modifying their structures through synthesis, characterization, and estimating the interactions of the synthesized compounds with specific target receptors, utilizing a docking method. The result obtained was a synthesis yield of 36.2%. The characterization of complex compounds was characterized by the presence of a maximum wavelength of 273 nm and a molecular weight of 652 g/mmol, indicating the absorption of Co-O and Co-S at respective wavenumbers of 498 cm-1 and 604 cm- 1. The docking results showed that the Bis-(1-(3-Chlorobenzoyl)-3-Phenylthiourea) Cobalt (III) complex had the best activity on human estrogen receptor alpha (hER alpha) with a binding affinity value of - 9.40 kcal/mol and an inhibition constant of 0.129 M, which was lower than the comparison compound (cisplatin) and had a better pharmacokinetic profile than cisplatin. This study shows that the Bis-(1-(3-Chlorobenzoyl)-3-Phenylthiourea) Cobalt (III) complex is predicted to have potential as an anticancer candidate.

Antibacterial is a substance that can inhibit growth or can even kill bacteria that cause infection. One of them is infection with Streptococcus mutans bacteria that cause damage to teeth, such as dental caries. Dental caries is a disease that affects many adults and children, permanently damaging the tooth layer and forming small holes in the teeth. The purpose of this study was to find active compounds from the herb Saga plant (Abrus precatorius), which has the potential to be antibacterial of S. mutans in silico. The methods used are pharmacokinetics and toxicity screening, Lipinski's Rule of Five, as well as simulations of molecular docking and molecular dynamics. The Abruquinone D (-6.43) and Abruquinone F (-7.08) were predicted to have stable interactions and be similar to amoxicillin (-7.69) and native ligand (-8.56 kcal/mol) based on the results of screening and molecular docking simulations of active compounds from Saga herbaceous (Abrus precatorius) against deoxycytidylate deaminase receptors. Molecular dynamics findings confirmed by MMGBSA methods that Abruquinone D (-41.3876 kcal/mol) had a lower energy value than Abruquinone F (-24.8521 kcal/mol). It can be inferred that Abruquinone D has a higher potential as an antibiotic (S. mutans) than Abruquinone F.

Masih maraknya penyalahgunaan narkoba di masyarakat yang akan berpengaruh terhadap perkembangan dan kemajuan bangsa Indonesia di masa depan maka perlu adanya pengetahuan dan pemahaman tentang narkoba. Karena ini, diperlukan kegiatan-kegiatan yang mendukung pada peningkatan dan pencegahan penyalahgunaan narkoba. Maka dosen dan mahasiswa Fakultas Farmasi Universitas Bakti Tunas Husada bekerja sama dengan Badan Narkotika Nasional dalam kegiatan pengabdian masyarakat. Peserta pengabdian masyarakat adalah para penggiat anti-narkoba di Kota Tasikmalaya. Metode yang dilakukan adalah penyuluhan dan pembagian kuesioner pengetahuan tentang narkoba. Hasil pengabdian masyarakat dapat berjalan dengan lancar dan adanya pemahaman peserta pengabdian masyarakat tentang narkoba.

Context: Cancer is a disease characterized by the formation of abnormal cells and uncontrollably. Over the past three decades, cobalt complexes’ anticancer potential has been thoroughly investigated, and a lot of time has been spent figuring out how they work. In another study, the 1-Benzoyl-3-methylthiourea is one of the thiourea derivatives that have anticancer activity. The Modification of thiourea into a thiourea–cobalt(III) complex was carried out to increase the anticancer activity. Aims: To obtain a thiourea-cobalt(III) derivative compound that can be used as an anticancer breast candidate through molecular docking, molecular dynamics, and predictive ADMET studies. Methods: The method used is predicting the mechanism of molecular docking inhibition using the Autodock 4.0 tool followed by molecular dynamics using Desmond. In addition, to analyze ADMET and Drug-likeness using the pkCSM online web server (https://biosig.lab.uq.edu.au/pkcsm/). Results: Of the 18 thiourea–cobalt(III) derivatives, only three compounds had a poor pharmacokinetic profile, and ten compounds did not have AMES toxicity and were not hepatotoxic. In molecular docking simulations, 16 compounds were more potent than cisplatin at the 3ERT receptor, 12 more potent at the 3PP0 receptor, and all the compounds were more potent than cisplatin at the 5NWH receptor. Molecular dynamics simulations for 50 ns were performed on the three compounds with the best binding affinity at each receptor. Conclusions: The bis-(1-(3-chlorobenzoyl)-3-methylthiourea)–cobalt(III) could be used as the best anticancer candidate through the human epidermal growth factor 2.

Hepatocellular carcinoma (HCC), or liver cancer, is the fourth largest cancer in Indonesia, with 21,392 new cases and around 20,920 deaths. One of the standard drugs for liver cancer patients is lenvatinib, but lenvatinib has dangerous side effects such as hypertension. Previous studies reported that jackfruit root extract (Artocarpus heterophyllus Lam.) contains prenylated flavonoid compounds known to have anticancer activity. This study aims to find compounds that have the potential to the anticancer liver from jackfruit root by understanding the interaction between prenylated flavonoid derivative compounds against the VEGFR2 receptor (PDB ID: 3WZE) in silico. The methods include toxicity and pharmacokinetic screening, drug scanning, docking, and molecular dynamics simulation. The toxicity, pharmacokinetic, and drug scans of cycloartocarpesin are better than lenvatinib. The docking cycloartocarpesin compound showed ∆G -8.49 kcal/mol and Ki 0.59967 M lower than lenvatinib by forming the same hydrogen bond at residue Glu885. The molecular dynamics simulation of the cycloartocarpesin compound in the MM-GBSA calculation method resulted in a ∆Gtotal of -56.641 kcal/mol. The cycloartocarpesin compound is predicted to be used as a candidate for liver anticancer drugs because it has better stability and affinity than lenvatinib.

Ruswanto Ruswanto,1 Richa Mardianingrum,2 Tita Nofianti,1 Resti Fizriani,1 Siswandono Siswandono3 1Faculty of Pharmacy, Universitas Bakti Tunas Husada, Tasikmalaya, West Java, Indonesia; 2Department of Pharmacy, Universitas Perjuangan, Tasikmalaya, West Java, Indonesia; 3Department of Medicinal Chemistry, Faculty of Pharmacy, Universitas Airlangga, Surabaya, IndonesiaCorrespondence: Ruswanto Ruswanto, Email ruswanto@universitas-bth.ac.idBackground: The increasing incidence of cancer every year has resulted in cancer becoming one of the most common causes of death in the world. The most common types of cancer are breast cancer, lung cancer and prostate cancer. Thiourea is one of the compounds that have anticancer effects, and its activity can be increased by structural modifications, one of which involves making a Bis-(1-(benzoyl)-3-methyl thiourea) platinum (II) metal complex.Purpose: This study aims to obtain platinum (II)-thiourea complex compounds that have a more stable interaction as an anticancer agent compared to cisplatin.Methods: The methods used are computational studies with molecular docking, simulation of molecular dynamics, and prediction of pharmacokinetics and toxicity.Results: Based on the molecular docking of the platinum (II)-thiourea complex which has the most stable interaction with lower binding energy than the native ligand and the cisplatin, namely Bis-(3-methyl-1-(naphthalene-2-carbonyl)thiourea)) Platinum (II) against breast cancer receptors (3ERT) and lung cancer (2ITO) and compounds Bis-(1-(3-chlorobenzoyl)-3-methylthiourea) Platinum (II) against prostate cancer receptors (1Z95). The evaluation results of the stability of the interaction using a 50 ns molecular dynamic simulation showed that the Bis-(1-benzoyl-3-methylthiourea) Platinum (II) which binds to the prostate cancer receptor (1Z95) has the most stable interaction. Pharmacokinetic prediction results show that the platinum (II)-thiourea complex has a good pharmacokinetic profile, but there are several compounds that are mutagenic and hepatotoxic.Conclusion: The Bis-(1-(3,4-dichlorobenzoyl)-3-methyl thiourea) platinum (II) compounds could be a suitable anticancer agent for the lungs.Keywords: cancer, molecular docking, molecular dynamics, platinum, thiourea

The processing of palm fruit bunches (FFB) into crude palm oil (Crude Palm Oil) has been around for decades, requiring innovations in technology and methods that are based on time efficiency, costs, and environmental friendliness. One of them is the development of processing FFB into Crude Palm Oil (CPO) without boiling. The process stages include threshing the FFB using a thresher, separating the mesocarp, pressing, filtering, and evaporating the water in the CPO. The research aimed to determine the effect of FFB ripening level on the efficiency of palm fruit harvesting. The research method included testing the efficiency of the thresher machine separating palm fruit at various levels of FFB ripening (F1=fraction 1, F2=fraction 2, F3=fraction 3) and rest level. FFB (R1=1 day, R2=2 days, R3=3 days). Based on the research results, the success of the process of separating the fruit from the fruit (threshing) in ripe FFB fractions F2 - F3 and restan R2 gave good results, namely being able to separate around 80% of the palm fruit and the level of damage was minimal.

Cancer is a disease that starts from the uncontrolled growth of abnormal cells in the organs or tissues of the body, which is the second leading cause of death in the world. One of the targets in discovering and developing anticancer drugs is Sirtuin-1. SIRT1 can act as a tumor suppressor or tumor promoter depending on its target in a particular signalling pathway or on particular cancer. This study aimed to study the interaction of a thiourea derivative with SIRT1 (PDB ID:4I5I) through its inhibition of histone deacetylase. Research has been carried out in silico with molecular docking (MGLTools.1.5.6) and molecular dynamics (Desmond 2019) of three thiourea derivatives to the receptor. In addition, pharmacokinetic parameters, toxicity, and selection of Lipinski's Rule of Five were also tested. Molecular docking results showed that compound b ([2-(methylcarbamothioylcarbamoyl)phenyl]benzoate) had the lowest ∆G value of −9.29 kcal/mol with a KI value of 0.156 µM compared to other thiourea derivatives and was proven by molecular dynamics tests for 30 ns and amino acids that play an active role in the interaction include the residue PheA:297. In terms of pharmacokinetics and toxicity, compound b is better than natural ligands. Compound b is predicted to be used as an anticancer candidate through further research.

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.

Inflamasi merupakan suatu respon dari tubuh terhadap adanya cedera maupun infeksi yang ditandai dengan timbulnya kemerahan, demam, bengkak, nyeri dan hilangnya fungsi. Inflamasi berkontribusi terhadap ketidakseimbangan sekresi sitokin yang akan menghambat terjadinya apoptosis pada sel kanker sehingga menyebabkan hiperproliferasi sel. Kanker payudara merupakan salah satu penyakit kanker dengan prevalensi tertinggi di urutan ke dua di dunia. Penelitian terdahulu melaporkan pemberian minyak atsiri rimpang bangle (Zingiber purpureum Roxb.) secara topikal mampu memberikan penghambatan inflamasi yang lebih tinggi daripada triamcinolone, namun spesifik senyawa yang berpotensinya belum diketahui. Tujuan dari penelitian ini, yakni mencari senyawa aktif hasil analisis GCMS minyak atsiri rimpang bangle yang berpotensi sebagai antiinflamasi dan antikanker payudara secara in silico. Metode yang digunakan berupa screening Lipinski’s rule of Five, farmakokinetika dan toksisitas senyawa hasil analisis GC-MS, serta penambatan molekul dan dinamika molekular. Hasil screening dan simulasi penambatan molekul menunjukkan bahwa senyawa 1,4-naphthalenedione-2-ethyl-3-hydroxy dapat berikatan dengan reseptor COX-1 (antiinflamasi), dan hERα (antikanker payudara), namun lebih selektif terhadap reseptor COX-1 dengan nilai energi bebas (ΔG) yang lebih kecil yakni sebesar -7,20 kkal/mol, dibandingkan dengan interaksinya terhadap reseptor Erα yang bernilai -6,00 kkal/mol. Hasil simulasi dinamika molekular menggunakan metode kalkulasi MM-GBSA menunjukkan bahwa kompleks (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(COX-1) memiliki nilai ∆GTOTAL sebesar -24,22 kkal/mol. Nilai ini lebih kecil dibandingkan dengan ∆GTOTAL kompleks (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(hErα) sebesar -8,92 kkal/mol). Hal ini menunjukkan bahwa tingkat afinitas 1,4-naphthalenedione-2-ethyl-3-hydroxy terhadap COX-1 diprediksi lebih baik dan lebih poten sebagai antiinflamasi dibandingkan sebagai antikanker payudara. In Silico Study of 1,4-Naphthalenedione-2-Ethyl-3-Hydroxy Compounds as Anti-inflamation dan Breast Anticancer. Inflammation is a response from the body to injury or infection which is characterized by redness, fever, swelling, pain, and loss of function. Inflammation contributes to the imbalance of cytokine secretion which will inhibit apoptosis in cancer cells, causing cell hyperproliferation. Breast cancer is one of the cancer diseases with the second-highest prevalence in the world. The pioneering works reported that topical application of Bangle (Zingiber purpureum R) was able to provide a higher inhibition of inflammation than triamcinolone, however, the specific potential of the compound was unknown. The purpose of this study is to find active compounds that have the potential to be anti-inflammatory and anti-cancer in the breast using in silico approach. The methods used are screening Lipinski’s Rule of Five, pharmacokinetics and toxicity of compounds from GC-MS analysis and molecular docking, and molecular dynamics. The screening and molecular docking simulation results showed that the compound 1,4-naphthalenedione-2-ethyl-3-hydroxy can bind to COX-1 (anti-inflammatory), and ERα (Estrogen Reseptor α), but was more selective towards COX-1 receptor with a binding affinity (ΔG) -7.20 kcal/mol, compare to its interaction with ERα which is -6.00 kcal/mol. The results of molecular dynamics simulation using the MM-GBSA calculation method show that the complex (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(COX-1) has a value of ∆GTOTAL of -24.22 kcal/mol). This value is smaller than ∆GTOTAL of the complex (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(hErα) of -8.92 kcal/mol. The results indicate that the affinity level of 1,4-naphthalenedione-2-ethyl-3-hydroxy to COX-1 was predicted to be better and more potent as an anti-inflammatory than as an anti-breast cancer.

Thiourea derivatives were much used in drug discovery and drug-making, such as for an anticancer. The formation of drug complexes can increase lipophilicity through chelation formation, and the drug action is significantly upward due to the effective permeability to the center. In another study, the alteration of the compound becomes the complex with metal will grow in its activity so recently we have synthesized the Bis-(4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide)-Iron (III) complex. The synthesis of Fe (III) metal with the 4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide in ethanol by reflux at 75oC for 7 hours. Hot Stage Microscopy, UV-Visible Spectrophotometry Infrared Spectrophotometry, and Massa Spectrophotometry were used to characterize the complex. This study concerns representing, inferring, and predicting pharmacokinetics and toxicity and molecular docking complexes. The complex weight was 0.29469 g. Its purity has been tested using the melting point determination and has obtained its range was 113o-115oC. The Characteristics of Bis-(4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide)-Iron(III) complex have a maximum wavelength of 260,0 nm and provide absorption of Fe-O vibrations at wavenumbers 478,2 cm-1and 588 cm-1, and the m/z complex of spectrophotometry mass was 559,31. The molecular docking process was performed using AutodockTools-1.5.6 software. It showed that Bis-(4-(Tert-Butyl)-N-(Methylcarbamo-thioyl)Benzamide)-Iron(III) complex could interact with ribonucleotide reductase enzyme, and it has better interaction than the 4-(Tert-Butyl)-N-(Methylcarbamothioyl)Benzamide with the binding affinity energy (ΔG)of -8,52 kcal/mole and the constant inhibition (Ki ) of 568,55 nM.

Fever is a condition where the body temperature rises above normal or more than 37o C and also tend to be an initial clinical manifestation of the use of antipyretic drugs thatcause toxicity such as on the liver due to prolonged usage. Particularly, the bangle (Zingiber purpureum Roxb.) is one of the Zingiberaceae plants that contain essential oils used for the treatment of fever. Therefore, this researchaimed to identify active compounds which have antipyreticspotential with the in silico approach. The simulation of molecular docking showed 1,4-naphthalenedione-2-ethyl-3-hydroxy was able to attach to the binding site of cyclooxygenase-2 (COX-2) and interact withmain residues that constituted the active cavity of COX-2. While the simulation of molecular dynamics suggested thatthe bound compound was stable at 4 ns, that is the time taken. The binding free energiesexpected by the MM-PBSA method indicated the 1,4-naphthalenedione-2-ethyl-3-hydroxy had a higher affinity than a native ligand (2-[(2,6-dichloro-3-methyl-phenyl)-amino] benzoic acid, JMS) and paracetamol. This suggested its capacity for advancing as a new COX-2 inhibitor.

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

The synthesis of Fe(III) complexes with ligands N'-(4-Chlorobenzoyl)isonicotinohydrazide can be synthesized through mixing metal and ligand dissolved in ethanol by reflux at ± 75oC for 5 hours. The instruments for the characterization of the complex were used UV-Visible and Infrared Spectrophotometry. The aims of the study are: to determine the synthesis method, characterize of the complex, and to study the interaction of the complex with target receptors. The weight of the synthesized compound was obtained by 38.1 mg. The purity of the complex has been tested using the determination of melting point and got a melting point range was 196-198oC. The maximum wavelength of Fe(III)N'-(4-Chlorobenzoyl)isonicotinohydrazid) complex was 261.0 nm and provide absorption of Fe-O vibrations at wavenumbers 530.42 cm-1. The docking process was done using AutodockTools-1.5.6 software which shows that the Fe(III)N'-(4-Chlorobenzoyl) isonicotinohydrazide complex can interact with Enoyl-Acyl Carrier Protein Reductase from Mycobacterium Tuberculosis and it has better interaction than isoniazid or N'-(4-Chlorobenzoyl)isonicotinohydrazide compound with the acquisition of free energy binding (ΔG) -9.80 kcal/mol and inhibition constant (Ki ) 0.06529 μM.

Antidiabetic are many drugs available in the market, but most medications have side effects that are relatively high and cause toxicity, so it needs tobe develoved search of new drug compounds were more potent drugs with side effects as low. Various research have shown that bitter melon (Momordica charantia L) has an effect antidiabetic. But it is not known specifically as antidiabetic compounds that act on bitter melon (Momordica charantia L). This study was conducted to predict the active compounds of bitter melon (Momordica charantia L)potent as antidiabetic in silico, through the molecular docking, Drug scan, PreADMET and molecular dinamics simulation. The results of the 26 active compound bitter melon (Momordica charantia L) obtained one potential compounds that are active against nuclear reseptor RORα that is goyaglikosida-h and more potent than Rosiglitazon

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.

Despite the long and wide application, traditional medicine is known for its minimum efficacy. Nanoparticle technology has reported to optimally address this weakness by enhancing the ability of the medicine to penetrate the biological membrane and, thereby, increasing the absorption. In this research, Etlingera elatior (ginger flower) extract, which has antioxiandt activity, was formulated into nanoparticles with ionotropic gelation method using chitosan (0.08, 0.09, 0.1, 0.2, and 0.3%) and 0.01% NaTPP. The nanoparticles were characterized by their particle size, polydispersity index, zeta potential, and entrapment efficiency against total phenolic compound, flavonoid, and anthocyanin. The ones with the best properties were then analyzed with Scanning Electron Microscopic (SEM) method and tested for its antioxidant activity against DPPH. The results showed that all of the formula variations produced particle size in the range of 147.0-566.2 nm with a polydispersity index of < 0.5 and zeta potential between 0.45-45.90 mV. Also, the absorption efficiencies of phenol, flavonoid, and anthocyanin were 72.62-84.24%, 55.18-92.05%, and 75.67-97.96%, respectively. Overall, the best characteristics were presented by the combination of 0.1% chitosan and 0.01% NaTPP, which produced 246.4-nm nanoparticles with a polydispersity index of 0.418, and zeta potential of 26.60 mV. These nanoparticles also contained phenol, flavonoid, and anthocyanin with good absorption efficiencies, namely 78.5186%, 92.05%, and 97.96%, respectively. SEM analysis showed that these nanoparticles were round and had a soft surface. The radical scavenging activities of the extract and the nanoparticles against DPPH, as presented by the IC50 values, were 19.614 ppm and 160 ppm.

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

Boarding School is the oldest Islamic institution in Indonesia which has a very important role in the spread and consolidation of public adherence to Islam. But since when actually boarding school began to stand, is not known for certain, but researchers have found that in the 16th century boarding school institutions has grown. Among the researchers are also differences of opinion about the origins of the term and the Pondok Pesantren, some argue comes from within and in part argues from the outside. The cottage-boarding school originally taught about fiqh, tafsir, tasawwuf and the classics as a feature of Pesantren traditional, then with the rise of reformism as the influence of scientific and technological advances, the boarding school was also affected reformism, and this is a positive development the boarding school itself. But although affected reformism boarding school, boarding school never taught radicalism / extremism, because schools are actually contrary to Islamic teachings and ways of proselytizing Islam.

The 1-(4-hexylbenzoyl)-3-methylthiourea compound has been successfully synthesized by reacting 4-hexylbenzoyl chloride and 1-methylthiourea via the reflux method using a triethylamine catalyst. The 1-(4-hexylbenzoyl)-3-methylthiourea compound was identified by UV-visible, FT-IR, 13C/1H-NMR and Mass spectrophotometry. From the activity test on four cancer cell lines (HeLa, T47D, WiDr and MCF7 cell), it could be seen that it had better activity on four cancer cells than the control, hydroxyurea.

Breast cancer is a serious challenge in both developed and developing countries, with current therapies still limited and potentially producing adverse side effects. To optimize breast cancer drug development, this study adopted an in-silico design approach. The aim is to develop radiopharmaceutical drugs with minimal side effects. Methods involved molecular docking analysis, molecular dynamics, drug scan, and pharmacokinetic profile prediction of the original ligan as well as the radioligand. Results showed that the radioligand had better binding energy and inhibition constant than tamoxifen as a comparator drug which is -11.31 kcal/mol and 0.00511 µM. Molecular dynamics analysis revealed that the radioligand compound exhibits comparable RMSD, RMSF, and stability metrics to the native ligand at the GRPR receptor with average RMSD and RMSF of 5.263 Å and 2.285 Å, respectively. By considering the results of these various methods, the radioligand compound shows potential as an effective radiopharmaceutical drug in breast cancer therapy. [ABSTRACT FROM AUTHOR]

Copyright of Jurnal Ekonomi Manajemen Sistem Informasi (JEMSI) is the property of Dinasti Publisher and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of NUANSA: Jurnal Penelitian Ilmu Sosial dan Keagamaan Islam is the property of NUANSA: Jurnal Penelitian Ilmu Sosial dan Keagamaan Islam and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In December 2019, the first COVID-19 cases were in Wuhan, China. This case is a global concern and a threat to public health. Based on previous research using molecular docking methods, it was found that flavonoids exhibit strong inhibitory activity in SARS-CoV-2 main proteases. The study aims to determine the flavonoid compound Syzygium cumini (L.) Skeels can interact with the SARS-CoV- 2 main protease receptor and can be used as a candidate for COVID-19 therapy with virtual screening. Myricetin 4”-O-acetyl-2-O-gallate has the lowest Gibbs free energy (ΔG) of -9.82 kcal/mol. The molecular dynamics of the best compound, Myrcetin 4-O-acetyl-2-O-gallate, RMSD, and RSMF values are quite stable. As a result of pharmacokinetic prediction and toxicity, the best compounds have a relatively good pharmacokinetic profile and are non-toxic. Thus, it can be concluded that the compound Myricetin 4”-O-acetyl-2-o-gallate in the Syzygium cumini (L.) Skeels is predicted to interact with the SARS-CoV-2 main protease receptor (7C6S) as a potential drug candidate for COVID-19 therapy. [ABSTRACT FROM AUTHOR]

Breast cancer is the most common cancer in Indonesian women. A number of drugs derived from native ingredients have been widely developed and researched for the treatment of breast cancer, one of which is propolis from Indonesia. This study aims to determine the interaction of propolis bioactive compounds on the breast cancer receptor ERα and to establish its pharmacokinetic and toxicity properties in silico. The methods used include virtual screening toxicity, pharmacokinetics, docking, and molecular dynamic simulation of 111 bioactive compounds of propolis from was collected from database and compared with 4-hydroxytamoxifen (4-OHT). The results of virtual screening showed that propolis bioactive compounds had good pharmacokinetics, were not toxic and had the best Gibbs free energy (ΔG) and inhibition constant (Ki). Molecular dynamics simulations were continued for three compounds with the best virtual screening values, namely 4-OHT, PRO9 and PRO62. The conclusion of the molecular mechanics-Generalised Born surface area (MM-GBSA) calculation showed that PRO62 has the smallest ∆Gtotal value (-48.469 Kcal/mol) compared to 4-OHT and PRO9. The bioactive compound propolis, namely PRO62 or lanosterol (3-beta), has a more stable interaction than 4-OHT against ERα. [ABSTRACT FROM AUTHOR]