Computational exploration of compounds in Xylocarpus granatum as a potential inhibitor of Plasmodium berghei using docking, molecular dynamics, and DFT studies.

Autor: Gholam GM; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Dramaga Campus, Bogor 16680, Indonesia; Bioinformatics Research Center, Indonesian Institute of Bioinformatics (INBIO Indonesia), Malang, East Java, 65145, Indonesia. Electronic address: gusniagholam@apps.ipb.ac.id., Mahendra FR; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Dramaga Campus, Bogor 16680, Indonesia; Bioinformatics Research Center, Indonesian Institute of Bioinformatics (INBIO Indonesia), Malang, East Java, 65145, Indonesia. Electronic address: fachrurrizal@apps.ipb.ac.id., Irsal RAP; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Dramaga Campus, Bogor 16680, Indonesia. Electronic address: riyanirsal@gmail.com., Dwicesaria MA; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Dramaga Campus, Bogor 16680, Indonesia; Bioinformatics Research Center, Indonesian Institute of Bioinformatics (INBIO Indonesia), Malang, East Java, 65145, Indonesia. Electronic address: maheswarialfira@gmail.com., Ariefin M; Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Palangka Raya, Indonesia. Electronic address: mokhamatariefin@mipa.upr.ac.id., Kristiadi M; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Dramaga Campus, Bogor 16680, Indonesia. Electronic address: kristiadimikael@gmail.com., Rizki AFM; Eijkman Research Center for Molecular Biology, National Research and Innovation Agency, Jalan Raya Bogor Km. 46, Cibinong, Bogor 16911, Indonesia. Electronic address: anditafitri.mutiara@gmail.com., Azmi WA; Eijkman Research Center for Molecular Biology, National Research and Innovation Agency, Jalan Raya Bogor Km. 46, Cibinong, Bogor 16911, Indonesia. Electronic address: wihda.aiss@gmail.com., Artika IM; Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Bogor Agricultural University, Dramaga Campus, Bogor 16680, Indonesia. Electronic address: imart@apps.ipb.ac.id., Siregar JE; Eijkman Research Center for Molecular Biology, National Research and Innovation Agency, Jalan Raya Bogor Km. 46, Cibinong, Bogor 16911, Indonesia. Electronic address: jose001@brin.go.id.

Publikováno v: Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2024 Nov 12; Vol. 733, pp. 150684. Date of Electronic Publication: 2024 Sep 10.