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All Journal VALENSI The Journal of Pure and Applied Chemistry Research Jurnal Kimia dan Kemasan Majalah Obat Tradisional Indonesian Journal of Chemistry Jurnal Kimia dan Kemasan
Elvina Dhiaul Iftitah
1) Department Of Chemistry, Faculty Of Math And Science, University Of Brawijaya, Malang 2) Essential Oil Institute, University Of Brawijaya, Malang
Chemical Engineering, Chemistry & Bioengineering Chemistry Health Professions Materials Science & Nanotechnology Medicine & Pharmacology Public Health

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Novel Antimalarial Drug Screening Based on Methyl Eugenol, Cinnamaldehyde, and Thiosemicarbazone with Cysteine Protease Inhibition: In Silico Molecular Docking, Molecular Dynamics, and ADMET Studies Lucy Arianie; Feri Eko Hermanto; Elvina Dhiaul Iftitah; Warsito Warsito; Widodo Widodo
The Journal of Pure and Applied Chemistry Research Vol 11, No 2 (2022): Edition May-August 2022
Publisher : Chemistry Department, The University of Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jpacr.2022.011.02.652

Abstract

Plasmodium falciparum malaria contributes to significant global diseases. Computer-aided drug design, screening, and discovery were used to analyze a novel series of Methyl Eugenol Benzaldehyde Thiosemicarbazone (MEBThi) and Methyl Eugenol Cinnamaldehyde Thiosemicarbazone (MECThi) derivatives for malaria falciparum inhibition. This present study showed that 16 molecules from 28 of MEBThi and MECThi have affinities and interaction with active-site residues of cysteine protease, a key player in erythrocyte proliferation of P. falciparum. 13-MECThi demonstrates the best binding affinity at ˗8.0 kcal/mol while co-drug ˗5.6 kcal/mol. Physicochemical and pharmacokinetic assays of 13- MECThi have also revealed this potent compound. Toxicity analysis shows that 13-MECThi does not have mutagenicity and carcinogenicity characters, whereas co-drug has mutagenicity probability. The molecular dynamic evaluation illustrated that the 13-MECThi complex has higher Root Mean Square Deviation (RMSD) values, indicating its structure was more flexible than the chloroquine complex. Root Mean Square Fluctuation (RMSF) complex of receptor and 13-MECThi has no fundamental differences with chloroquine complex. This designed compound should be considered a falciparum antimalarial drug.
Co-Authors Adzkia Qisthi Ismail Akhmad Sabarudin Akhmad Sabarudin Andrianopsyah Mas Jaya Putra Aprilia Nur Tasfiyati Damiana Nofita Birhi Desytrifa Rosenny Ompusunggu Dias Septiana Dwi Nanda Cakra Wiguna Eko Malis Fadhil Akbar Sugiarto Hardjono Sastrohamidjojo Hermanto, Feri Eko Lucy Arianie M. Farid Rahman M. Muchalal M. Muchalal Nisyak, Khoirun Partomuan Simanjuntak Rachmat Triandi Tjahjanto Ria Armunanto Setyawan Purnomo Sakti Shirly Kumala Stevin Carolius Angga Suci Amalia Vina Octavia Azzahra Warsito Warsito Warsito Warsito Warsito Warsito Wega Trisunaryanti Widodo Widodo Yelfi Anwar