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| 標題: | Density Functional Theory Calculations and Molecular Docking Analyses of Flavonoids for Their Possible Application against the Acetylcholinesterase and Triose-Phosphate Isomerase Proteins of Rhipicephalus microplus |
| 作者: | Malak, Nosheen
Alotaibi, Bader S.
Khan, Afshan
Khan, Adil
Ullah, Shakir
Nasreen, Nasreen
Niaz, Sadaf
Chen, Chien-Chin |
| 貢獻者: | Abdul Wali Khan Univ Mardan, Dept Zool
Shaqra Univ, Coll Appl Med Sci, Dept Labs Sci
Bacha Khan Univ, Dept Bot & Zool
Natl Cheng Kung Univ, Coll Biosci & Biotechnol, Dept Biotechnol & Bioind Sci
Chia Yi Christian Hosp, Ditmanson Med Fdn, Dept Pathol
Chia Nan Univ Pharm & Sci, Dept Cosmet Sci
Natl Chung Hsing Univ, Rong Hsing Res Ctr Translat Med, PhD Program Translat Med |
| 關鍵字: | density functional theory
flavonoids
molecular docking
Rhipicephalus microplus acetylcholinesterase 1 (RmAChE1)
Rhipicephalus microplus triose-phosphate isomerase (RmTIM)
tick
tick-borne disease |
| 日期: | 2023 |
| 上傳時間: | 2024-12-25 11:04:03 (UTC+8) |
| 出版者: | MDPI |
| 摘要: | Ticks and tick-borne diseases constitute a substantial hazard to the livestock industry. The rising costs and lack of availability of synthetic chemical acaricides for farmers with limited resources, tick resistance to current acaricides, and residual issues in meat and milk consumed by humans further aggravate the situation. Developing innovative, eco-friendly tick management techniques, such as natural products and commodities, is vital. Similarly, searching for effective and feasible treatments for tick-borne diseases is essential. Flavonoids are a class of natural chemicals with multiple bioactivities, including the inhibition of enzymes. We selected eighty flavonoids having enzyme inhibitory, insecticide, and pesticide properties. Flavonoids' inhibitory effects on the acetylcholinesterase (AChE1) and triose-phosphate isomerase (TIM) proteins of Rhipicephalus microplus were examined utilizing a molecular docking approach. Our research demonstrated that flavonoids interact with the active areas of proteins. Seven flavonoids (methylenebisphloridzin, thearubigin, fortunellin, quercetagetin-7-O-(6-O-caffeoyl-beta-d-glucopyranoside), quercetagetin-7-O-(6-O-p-coumaroyl-beta-glucopyranoside), rutin, and kaempferol 3-neohesperidoside) were the most potent AChE1 inhibitors, while the other three flavonoids (quercetagetin-7-O-(6-O-caffeoyl-beta-d-glucopyranoside), isorhamnetin, and liquiritin) were the potent inhibitors of TIM. These computationally-driven discoveries are beneficial and can be utilized in assessing drug bioavailability in both in vitro and in vivo settings. This knowledge can create new strategies for managing ticks and tick-borne diseases. |
| 關聯: | Molecules, v.28, n.8, Article 3606 |
| 顯示於類別: | [行政單位] 456
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