Application of Reverse Docking in the Research of Small Molecule Drugs and Traditional Chinese Medicine

Posted: 2021-11-01 19:00:00
With the development of structural biology and data mining, computer-aided drug design (CADD) has been playing an important role in all aspects of new drug development. Reverse docking, a method of virtual screening based on molecular docking in CADD, is widely used in drug repositioning, drug rescue, and traditional Chinese medicine (TCM) research, for it can search for macromolecular targets that can bind to a given ligand molecule. This review revealed the principle of reverse docking, summarized common target protein databases and docking procedures, and enumerated the applications of reverse docking in drug repositioning, adverse drug reactions, traditional Chinese medicine, and COVID-19 treatment. Hope our work can give some inspiration to researchers engaged in drug development. Keywords: COVID-19; Traditional Chinese Medicine; adverse drug reaction; drug repurposing; reverse docking.

参考サイト PubMed: covid-19


12月 21, 2020 バイオアソシエイツ


脂肪組織が COVID-19 の悪化に重要な役割を果たすという証拠が増えている。 調査中の理論の1つは、脂肪細胞(adipocytes)がSARS-CoV-2の貯蔵庫として機能し、肥満または太りすぎの人のウイルス量を増加させるというものだ。科学者らはまた、感染中に脂肪細胞が血流中に放出され、生体内のウイルスによって引き起こされる炎症反応を促進すると考えている。これらの仮説は、ブラジルのサンパウロ大学医学部(FM-USP)臨床外科の教授 Marilia Cerqueira Leite…

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