COMPUTATIONAL METHODS FOR SELECTION OF FUNCTIONAL MONOMERS IN THE SYNTHESIS OF MOLECULARLY IMPRINTED POLYMER OXYTETRACYCLINE

Oxytetracycline is used to treat various disorders in poultry, particularly hens. Their use, however, may be connected with unsatisfactory residual levels in food. Because the generally used method for analyzing oxytetracycline residues is expensive, unique preparation methods such as the Molecularly Imprinted Polymer (MIP) approach have been developed. MIP is one of the most successful pre-analysis preparation procedures for extracting the target analyte from the complicated matrix. The most significant aspect of creating a successful MIP is the selection of functional monomers compatible with the monomer's physicochemical properties and Oxytetracycline as a template. The PyRx and Autodock apps are used in this study to determine the value of the binding affinity and hydrogen bonding created between the functional monomer and the template. According to the study, the monomer 5-[1-(2,3-dimethylphenyl]-1H-imidazole has the lowest binding affinity value (-4.34 kcal/mol), indicating that the Oxytetracycline template will interact well with this monomer.

SKRINING VIRTUAL SENYAWA AKTIF ASAM JAWA (Tamarindus indica L.) TERHADAP SELEKTIF INHIBITOR SIKLOOKSIGENASE-2

Inflamasi merupakan keadaan yang cenderung merugikan sebagai respon perlindungan tubuh untuk mengurangi dan menghilangkan pemicu terjadinya cedera dan infeksi.1 Salah satu mediator yang berperan dalam peradangan adalah Enzim siklooksigenase (COX).3 Penelitian in vitro menunjukan bahwa daun asam jawa (Tamarindus indica L.) memiliki aktivitas sebagai antiinflamasi.4,5 Penelitian ini menggunakan metode uji in silico dengan melakukan skrinning virtual terhadap senyawa-senyawa aktif di dalam asam jawa. Skrining virtual dilakukan untuk memprediksi senyawa aktif dalam asam jawa yang memiliki aktivitas sebagai antiinflamasi terhadap selektif inhibitor COX-2. Pengujian yang dilakukan meliputi skrining pharmacopore, molecular docking, pengujian lipinsky’s rules of five dan pengujian Pre-ADMET. Dari hasil identifikasi farmakofor dan penambatan molekul diperoleh satu senyawa aktif daun asam jawa sebagai senyawa pemandu terhadap COX-2 yaitu Linalool yang memiliki nilai pharmacophore fit score sebesar 52.11% dan memiliki nilai ikatan energi bebas (∆G) sebesar -9.21 kkal/mol, lebih rendah dibandingkan dengan ligan alaminya yaitu Celecoxib (-7.98 kkal/mol). Dengan residu asam amino ligan alami yang sama terikat pada Linalool yaituTYR371. Dari hasil prediksi parameter absorbsi dan distribusi menunjukkan bahwa senyawa Linalool memiliki nilai Caco-2 cell sebesar 37.4763 nmsec-1, HIA (%) sebesar 96.0055 dan Protein Plasma Binding (%) 95.0547. Kata kunci: antiinflamasi, asam jawa, inhibitor selektif COX-2, penambatan molekul, skrining farmakofor

In silico study: secondary metabolites from malay apple (Syzygium malaccense (L.) Merr. & L.M. Perry) as potential breast cancer treatments

,

In silico study: secondary metabolites from malay apple (Syzygium malaccense (L.) Merr. & L.M. Perry) as potential breast cancer treatments

Breast cancer has the highest prevalence of all cancers. Breast cancer has overtaken lung cancer as the leading cause of global cancer incidence in 2020, accounting for 2,261,419 new cases, or 11.7% of all new cancer cases worldwide. Among the efforts that can be done are efforts to find breast cancer medications that are safe and selective for the treatment and prevention of cancer, particularly those derived from medicinal plants. The Malay apple (Syzygium malaccense (L.) Merr. and L.M. Perry) is one plant that has been extensively examined and proved to have an antiproliferative effect. The pharmacophore modelling, molecular docking, and molecular dynamic approach was conducted on 155 active compounds of Malay apple to alpha and beta estrogen receptors. According on the results of ER-lamda docking, numerous substances have binding free energy values less than 4-OHT yet are not bound to important amino acids, as the result, it is not continued to the next test. On other side, with a fit score of 45.81, rutin was potentially selective for ER-beta receptors, molecular docking to ER-beta obtained that rutin was predicted to have breast cancer activity with a free binding energy value of -10.6 kcal /mol with better conformation and affinity compared to native ligand (genistein), and bound to essential amino acids as anticancer breast at ARG 346, GLU 305,  and molecular dynamics simulations show that the compound has good stability when binding to the receptor. In silico toxicity prediction from rutin showed outcomes that match the requirements for the candidate drug. However, because it does not match the ADME prediction and Lipinsky's rule of five, rutin must be optimalization to improve its pharmacokinetic and pharmacological profile before it can be further explored as a therapeutic option for the treatment of breast cancer that targets the ER- receptor

In silico study: secondary metabolites from malay apple (Syzygium malaccense (L.) Merr. & L.M. Perry) as potential breast cancer treatments

Breast cancer has the highest prevalence of all cancers. Breast cancer has overtaken lung cancer as the leading cause of global cancer incidence in 2020, accounting for 2,261,419 new cases, or 11.7% of all new cancer cases worldwide. Among the efforts that can be done are efforts to find breast cancer medications that are safe and selective for the treatment and prevention of cancer, particularly those derived from medicinal plants. The Malay apple (Syzygium malaccense (L.) Merr. & L.M. Perry) is one plant that has been extensively examined and proved to have an antiproliferative effect. The pharmacophore modelling, molecular docking, and molecular dynamic approach was conducted on 155 active compounds of Malay apple to alpha and beta estrogen receptors. According on the results of ER-α docking, numerous substances have binding free energy values less than 4-OHT yet are not bound to important amino acids, as the result, it is not continued to the next test. On other side, with a fit score of 45.81, rutin was potentially selective for ER-β receptors, molecular docking to ER-β obtained that rutin was predicted to have breast cancer activity with a free binding energy value of - 10.6 kcal /mol with better conformation and affinity compared to native ligand (genistein), and bound to essential amino acids as anticancer breast at ARG 346, GLU 305, and molecular dynamics simulations show that the compound has good stability when binding to the receptor. In silico toxicity prediction from rutin showed outcomes that match the requirements for the candidate drug. However, because it does not match the ADME prediction and Lipinsky's rule of five, rutin must be optimalization to improve its pharmacokinetic and pharmacological profile before it can be further explored as a therapeutic option for the treatment of breast cancer that targets the ER- receptor

Pencegahan Penularan Covid-19 Melalui Pembagian Masker Dan Edukasi Perilaku Hidup Bersih Dan Sehat Di SPS Paud Desa Tambakbaya

ABSTRAK Pengetahuan akan pencegahan penyebaran penularan virus Covid-19 bagi anak-anak usia dini sangat penting untuk dilakukan karena seringkali anak susah untuk diminta memakai masker dan kebanyakan anak-anak tidak sadar akan pentingnya membersihkan tangan terlebih dahulu sebelum dan sesudah melakukan aktivitasnya baik didalam maupun diluar sekolah. Tujuan kegiatan pengabdian masyarakat ini adalah untuk memberikan pengetahuan kepada siswa SPS PAUD Darussalam Desa Tambakbaya dalam mengantisipasi pencegahan penyebaran penularan Covid-19 melalui gerakan menggunakan masker dan mencuci tangan yang baik dan benar. Metode penyuluhan terdiri dari tahap persiapan, pelaksanaan dan evaluasi. Dimulai dari kegiatan mempersiapkan lokasi, peserta yaitu siswa SPS PAUD Darussalam, Desa Tambakbaya, Kecamatan Cisurupan, Kabupaten Garut, Provinsi Jawa Barat. Pada tahap pelaksaan diberikan dengan beberapa tahapan seperti penjelasan, diskusi, dan praktek. Rincian kegiatan yaitu penjelasan leaflet mengenai cara menggunakan masker dan mencuci tangan dengan baik dan benar dan praktek 7 langkah mencuci tangan menggunakan sabun dengan baik dan benar. Tahap evaluasi kegiatan dilakukan dengan terus membangun komunikasi dan memberikan informasi-informasi yang penting dengan Guru SPS PAUD Darussalam dan juga kepala Desa Tambakbaya. Hasil pengabdian masyarakat yang telah dilakukan menunjukkan bahwa terjadi peningkatan pemahaman siswa terkait pencegahan penularan Covid-19 dengan pemberian edukasi penggunaan masker dan mencuci tangan dengan baik dan benar. Pengukuran kemampuan pemahaman siswa tidak dilakukan secara kuantitatif dengan menggunakan kuisioner melainkan hanya secara kualitatif dari proses diskusi dan tanya jawab yang berlangsung setelah pemaparan materi. Pemahaman siswa dapat dilihat secara langsung dengan meminta beberapa siswa untuk menjelaskan dan memperagakan kembali penjelasan materi yang telah diberikan. Kesimpulan dari penyuluhan ini bahwa terjadi perubahan perilaku lama menjadi perilaku baru dalam pencegahan penularan Covid-19 selama pandemi. Hal ini diharapkan menjadi perilaku baru yang membudaya untuk siswa dalam pencegahan penularan Covid-19. Penyuluhan ini memiliki manfaat besar dalam menimbulkan kesadaran bagi anak usia dini sehingga turut berkontribusi dalam mencegah penyebaran virus SARS-CoV-2 penyebab Covid-19. Kata Kunci : Covid-19, Mencuci Tangan, Penggunaan Masker  ABSTRACT Knowledge of preventing the spread of Covid-19 virus transmission for early childhood is very important because it is often difficult for children to be asked to wear masks and most children are not aware of the importance of cleaning their hands first before and after carrying out their activities both inside and outside school. . The purpose of this community service activity is to provide knowledge to SPS PAUD Darussalam students in Tambakbaya Village in anticipating the prevention of the spread of Covid-19 transmission through the movement of using masks and washing hands properly and correctly. The extension method consists of the stages of preparation, implementation, and evaluation. Starting from the activity of preparing the location, the participants were SPS PAUD Darussalam students, Tambakbaya Village, Cisurupan District, Garut Regency, West Java Province. At the implementation stage, it is provided with several stages such as explanation, discussion, and practice. The details of the activity are an explanation of leaflets on how to use masks and wash hands properly and correctly and practice 7 steps of washing hands using soap properly and correctly. The evaluation phase of the activity is carried out by continuing to build communication and provide important information with the Darussalam SPS PAUD teacher and also the head of Tambakbaya Village. The results of community service that have been carried out show that there is an increase in student understanding regarding the prevention of Covid-19 transmission by providing education on the use of masks and washing hands properly and correctly. The measurement of students' understanding ability is not done quantitatively using questionnaires but only qualitatively from the discussion and question and answer process that takes place after the presentation of the material. Students' understanding can be seen directly by asking several students to explain and demonstrate again the explanation of the material that has been given. The conclusion from this counseling is that there is a change in old behavior into new behavior in preventing Covid-19 transmission during the pandemic. This is expected to be a new, entrenched behavior for students in preventing the transmission of Covid-19. This counseling has great benefits in raising awareness for early childhood so that it contributes to preventing the spread of the SARS-CoV-2 virus that causes Covid-19. Keywords: Covid-19, Washing Hands, Wearing Mask

COMPARISON OF PARTITION COEFFICIENT (LOG P) OF DRUGS: COMPUTATIONAL AND EXPERIMENTAL DATA STUDY

Objective: The objective of this study was to determine the accuracy of the Log P calculation program (OSIRIS®, SCF bio®, Molinspiration®, ALOGPS 2.1®, Molsoft®, ACD/logP ®, PkCSM ®, and Swiss ADME ®) comparing it with the Log P value from the experimental results of the partition coefficient between n-octanol-water (Log P exp) taken from journals and databases. Methods: The predicted results of the computational Log P as the independent variable and the experimental Log P as the dependent variable then the data were analyzed statistically with the SPSS program to find the best correlation. Results: In this study, the result shows that the applications that have the best correlation with the experimental Log P are ACDlogP, MolLogP, and ALOGPS, with successive results of the R square are 0.928, 0.921, and 0.907, respectively. The results of this correlation are expressed by positive results and high-degree correlations are obtained. Conclusion: This result suggests that the Log P calculation program (ACDlogP, MolLogP, and ALOGPS) has a good correlation with the experimental Log P value in determining the lipophilicity of the compound

Pemanfaatan Olahan Limbah Bonggol Jagung sebagai Salah Satu Solusi Peningkatan Perekonomian di Desa Tambaksari

ABSTRAK Desa Tambaksari memiliki potensi tanaman jagung yang cukup banyak, namun banyaknya bonggol jagung yang dihasilkan hanya dibuang atau seringkali dibakar sebagai sampah. Bonggol jagung merupakan salah satu limbah yang dapat diolah menjadi berbagai macam olahan salah satunya yaitu tepung dari bonggol jagung. Bonggol jagung juga memiliki kandungan lignin pada bonggol jagung sebesar 23,3 %, hemiselulosa 31,8 % dan selulosa 44,9 %. Tepung dari bonggol jagung memiliki keunggulan, dari tepung biasanya yaitu rendah kalori serta tinggi serat dan protein yang dimana bisa meminimalisir penyakit Diabetes Melitus.  Tujuan pemberdayaan masyarakat Desa tambaksari ini untuk mengolah bonggol jagung yang merupakan limbah menjadi produk yang bernilai ekonomis bagi kehidupan masyarakat di Desa Tambaksari. Pengabdian kepada masyarakat ini dilakukan dengan metode penyuluhan mengenai inovasi pembuatan tepung dari bonggol jagung yang dilaksanakan di desa tambaksari dari tanggal 26 Agustus 2022. Hasil yang didapat pada saat penyuluhan, adanya peningkatan pemahaman masyarakat tentang pemanfaatan limbah bonggol jagung sehingga dapat diolah menjadi suatu produk yang memiliki nilai kesehatan dan nilai ekonomi tinggi sehingga dapat meningkatkan nilai ekonomi bagi masyarakat di Desa Tambaksari. Dari hasil penyuluhan masyarakat mendapatkan peningkatan pemahaman tentang cara memanfaatkan limbah bonggol jagung dan membuatnya menjadi suatu produk, diantaranya brownies kering. Kata Kunci: Limbah, Jagung, Bonggol Jagung, Perekonomian, Pemanfaatan.  ABSTRACT Tambaksari Village has quite a lot of potential for corn plants, but the large number of corncobs produced is only thrown away or often burned as garbage. Corn cobs are one of the wastes that can be processed in various kinds of processing, one of which is flour from corn cobs. Corn cobs also contain lignin in corn cobs of 23.3%, hemicellulose 31.8%, and cellulose 44.9%. Flour from corn cobs has advantages, compared to flour which is usually low in calories and high in fiber and protein which can minimize Diabetes Mellitus. The purpose of empowering the Tambaksari Village community is to process corn cobs which are waste into products that have economic value for people's lives in Tambaksari Village. This community service was carried out using an extension method regarding the innovation of making flour from corn cobs which were carried out in Tambaksari village from August 26, 2022. The results obtained during the extension, there was an increase in public understanding about the utilization of corncob waste so that it can be processed into a product that has health value and high economic value so that it can increase economic value for the community in Tambaksari Village. From the results of public outreach, there is an increased understanding of how to utilize corncob waste and make it into a product, including dry brownies. Keywords: Waste, Corn, Corn Cob, Economy, Utilization