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All Journal Dental Journal (Majalah Kedokteran Gigi) Eksakta : Berkala Ilmiah Bidang MIPA
Vikash Jakhmola
Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India
Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Dentistry Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

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Molecular docking study of Zingiber officinale Roscoe compounds as a mumps virus nucleoprotein inhibitor Viol Dhea Kharisma; Santika Lusia Utami; Wahyu Choirur Rizky; Tim Godefridus Antonius Dings; Md Emdad Ullah; Vikash Jakhmola; Alexander Patera Nugraha
Dental Journal Vol. 56 No. 1 (2023): March 2023
Publisher : Faculty of Dental Medicine, Universitas Airlangga https://fkg.unair.ac.id/en

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/j.djmkg.v56.i1.p23-29

Abstract

Background: Mumps virus (MuV) can trigger severe infections, such as parotitis, epididymo-orchitis, and meningitis. The effectiveness of MuV vaccine administration has been proven, but current outbreaks warrant the development of antivirals against MuV. Zingiber officinale var. Roscoe or ginger is often used as an alternative remedy. Currently, there are no known in vitro or in vivo studies that investigate ginger as an MuV antiviral. Purpose: This study aims to evaluate the antiviral potency of the bioactive compounds in Zingiber officinale var. Roscoe against MuV. Methods: Antiviral activity screening was conducted by druglikeness analysis, antiviral probability, molecular docking, and molecular dynamic simulation. Results: As an antiviral, 6-shogaol from Zingiber officinale var. Roscoe has potency against MuV. It has a good binding affinity and can establish interactions with the binding domain of the target protein by forming hydrogen, Van der Waals, and alkyl bonds. Conclusion: The complex of 6-shogaol_NP was predicted to be volatile but stable for triggering inhibitory activity. However, these results must be proved by in vivo and in vitro approaches to strengthen the scientific evidence.
In Silico Evaluation of Quinoline Derivatives as PfLDH Inhibitors through Molecular Docking, Lipinski’s Rule, and ADMET Profiling Livia Putrima Rijas; Amalia Putri Lubis; Rahadian Zainul; Meksim Rebezov; Vikash Jakhmola; Tarek Elkhooly; Dini Liya Meirani Simatupang; Yolandha Putri
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 27 No. 02 (2026): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol27-iss02/669

Abstract

 This study aimed to evaluate quinoline-spiro derivatives as potential inhibitors of P. falciparum lactate dehydrogenase (PfLDH), a key enzyme involved in parasite energy metabolism, using an in silico approach. Molecular docking was performed to assess ligand-protein interactions, followed by drug-likeness evaluation based on Lipinski's Rule of Five and pharmacokinetic-toxicity prediction using ADMET analysis. The results showed that all tested compounds exhibited favorable binding interactions with PfLDH, thus demonstrating potential as enzyme inhibitors. Several compounds exhibited stronger binding affinity than reference ligands, suggesting that structural modifications with the spiro framework enhance interaction with the target protein. Most compounds also met drug-likeness criteria, although there were minor deviations. Among the compounds evaluated, one candidate, (Z)-2-((2-(7- chloroquinolin-4 -yl) hydrazinyl) methyl) -4-(3- methylbenzylidene)-2-azaspiro[4.5] decan-3-one showed the most balanced profile, based on results obtained by combining strong binding interactions with favorable pharmacokinetic properties and predicted low toxicity. Quinoline-spiro derivatives may be promising candidates for the development of antimalarial drugs targeting PfLDH. This study describes the integrated in silico evaluation of quinoline-spiro derivatives as PfLDH inhibitors, as drug candidates for further development.
Co-Authors Alexander Patera Nugraha Alyaa Farrah Dibha Amalia Putri Lubis Arif Nur Muhammad Ansori Arli Aditya Parikesit Dini Liya Meirani Simatupang Livia Putrima Rijas Maksim Rebezov Maria Kiseleva Md Emdad Ullah Meksim Rebezov Muhammad Hermawan Widyananda Nadezhda Kenijz Rahadian Zainul Rahadian Zainul Santika Lusia Utami Sri Wahyuningsih Svetlana Artyukhova Tarek Elkhooly Tim Godefridus Antonius Dings Viol Dhea Kharisma Viol Dhea Kharisma Wahyu Choirur Rizky Yolandha Putri Yulia Matrosova