Title: Potential of the flavonoid compounds of Ageratum conyzoides as candidates for the treatment of foot-mouth-diseases (FMD) in livestock animals: a bioinformatics approach

Authors: Endik Deni Nugroho; Ahmad Misbakhus Sururi; Reza Ardiansyah; Dwi Anggorowati Rahayu; Roisatul Ainiyah; Amang Fathurrohman; Zainul Ahwan; Muhammad Dayat; Mulyono Wibisono; Fatit Rahmat Aji; Kasiman

Addresses: Department of Biology Education, Institut Teknologi dan Sains Nahdlatul Ulama Pasuruan, Pasuruan, East Java, 67171, Indonesia ' Department of Chemistry, Universitas Negeri Surabaya, Surabaya, East Java, 60231, Indonesia ' Department of Biology Education, Institut Teknologi dan Sains Nahdlatul Ulama Pasuruan, Pasuruan, East Java, 67171, Indonesia ' Department of Biology, Universitas Negeri Surabaya, Surabaya, East Java, 60231, Indonesia ' Department of Fishery Product Technology, Universitas Yudharta, Pasuruan, East Java, 67162, Indonesia ' CV. Eksis Mandiri Nusantara, Pasuruan Regency, East Java, 67162, Indonesia ' Department Communication Sciences, Universitas Yudharta, Pasuruan, East Java, 67162, Indonesia ' Department Sharia Economic Commission, Universitas Yudharta, Pasuruan, East Java, 67162, Indonesia ' PT. Tirta Investama Pabrik Pandaan, Pasuruan, East Java, 67156, Indonesia ' PT. Tirta Investama Pabrik Pandaan, Pasuruan, East Java, 67156, Indonesia ' Department of Biology, Universitas Yudharta, Pasuruan, East Java, 67162, Indonesia

Abstract: Livestock ecology and economy are threatened by foot-and-mouth disease (FMD) caused by FMD-virus. Especially with natural herbal compounds, this difficulty remains. Overcoming this issue requires the discovery of herbal therapeutic ingredients, especially flavonoids. An herbaceous plant called Ageratum conyzoides may solve this problem. This work examines the in silico suppression of RNA-dependent RNA-polymerase (RdRp) and 3C^pro FMDV by A. conyzoides flavonoid compounds as FMD antivirals. This study used precocene I, II, 5-methoxynobiletin, lycopsamine, sinensetin, eupalestin, quercetin, kaempferol, 5,6,7,8,3',5'-hexamethoxyflavone, and isoflavone glycosides. Potential compounds were then assessed for Lipinski druglikeness, ADME, and toxicity prediction. The results showed that six compounds could synergistically inhibit RdRp and 3C^pro, with binding values -6.9 kcal/mol to -7.5 kcal/mol lower than ribavirin, the control drug. Lipinski's druglikeness analysis implies oral drug potential for the six substances. As an FMD-antiviral candidate, absorption, distribution, metabolism, and excretion (ADMET) analysis is also positive. Further research is needed to determine anti-FMD potential.

Keywords: Ageratum conyzoides; bioactivity; drug candidate; flavonoid; FMD; foot-and-mouth disease; virus; inhibitor.

DOI: 10.1504/IJCBDD.2024.139470

International Journal of Computational Biology and Drug Design, 2024 Vol.16 No.1, pp.1 - 18

Received: 06 Jul 2023
Accepted: 29 Dec 2023
Published online: 02 Jul 2024 *

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