MOLECULAR DOCKING SENYAWA POTENSIAL ANTICOVID-19 SECARA IN SILICO
نویسندگان
چکیده
Pandemi COVID-19 memacu peneliti menginvestigasi beberapa senyawa potensial yang dapat menghambat SARS-CoV-2. Tujuan dari penelitian ini adalah mengevaluasi menggunakan pendekatan molecular docking untuk domain makro SARS-CoV-2 (PDB: 7CZ4). Evaluasi dilakukan berdasarkan skor AutoDock Vina. Konformasi terbaik kompleks reseptor ligan diindikasikan oleh afinitas tertinggi atau energi bebas Gibbs’/ΔG paling negatif. Hasil menunjukkan bahwa curcumin, rhamnetin, mycophenolic acid dan quercetin memiliki tertinggi. Selain itu, juga jumlah ikatan hidrogen dengan residu asam amino sebagai indikator stabilitas secara berturut-turut: 4S0765P9W8, rhamnetin acid. merupakan screening awal potensi tersebut anticovid-19 sehingga perlu dilengkapi uji in vitro vivo.
منابع مشابه
Molecular Docking and Rare Codons Evaluation in the Luciola Lateralis luciferase, an in Silico Study
Luciferase enzymes are involved in the bioluminescence reaction (light emission by living organisms). The bioluminescence process is a widespread phenomenon in the Nature. These enzymes are identified in some domains of life, but the luciferases from lampyrid genus are considered of for biological applications. The molecular cloning of a new type of firefly luciferase from Luciola lateralis was...
متن کاملMolecular Docking and In Silico Study of Denileukin Diftitox: Comparison of Wild Type With C519S-Mutant
Background: Denileukin diftitox (trade name, Ontak) is the first recombinant immunotoxin (IM), in which the binding domain of diphtheria toxin has been replaced by the amino acid sequence of human interleukin-2 (DT389IL-2) using genetic engineering. Purity, stability, and structural property of the protein are critical factors for the scale-up production of this fusion protein. In this IM, loca...
متن کاملMolecular docking and in silico ADME prediction of Ticagrelor as an antagonist of the P2Y12 receptor
The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title ...
متن کاملIn Silico Screening Studies on Methanesulfonamide Derivatives as Dual Hsp27 and Tubulin Inhibitors Using QSAR and Molecular Docking
The expression of heat shock protein 27 (Hsp27) as a chaperone protein, is increased in response to various stress stimuli such as anticancer chemotherapy. This phenomenon can lead to survive of the cells and causes drug resistance. In this study, a series of methanesulfonamide derivatives as dual Hsp27 and tubulin inhibitors in the treatment of cancer were applied to quantitative structure–act...
متن کاملIn Silico Docking Analysis of Curcumin –
Obesity refers to abnormal or excessive fat accumulation in the human body which results in health risk. Obesity leads to several risk factors for a number of chronic diseases such as diabetes, cardiovascular diseases, cancer and osteoarthritis. Curcumin, the major polyphenol of turmeric spice, is a member of the ginger family (Zingiberaceae). Growth of adipose tissue is enhanced by the process...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: JIKA (Jurnal Informatika)
سال: 2021
ISSN: ['2549-0710', '2722-2713']
DOI: https://doi.org/10.31000/jika.v5i2.4516