ArticlePloS one2019
Identification of lead molecules against potential drug target protein MAPK4 from L. donovani: An in-silico approach using docking, molecular dynamics and binding free energy calculation.
Article in PloS one, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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24 citing papers in PubMed, 66 citations in OpenAlex.
- Article
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- Combination Therapy and Phytochemical-Loaded Nanosytems for the Treatment of Neglected Tropical Diseases.Pharmaceutics · 2024Review
- Characterization of a unique catechol-O-methyltransferase as a molecular drug target in parasitic filarial nematodes.PLoS neglected tropical diseases · 2024Article
- QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking.BMC chemistry · 2024Article
- The Application of MD Simulation to Lead Identification, Vaccine Design, and Structural Studies in Combat against Leishmaniasis - A Review.Mini reviews in medicinal chemistry · 2024Review
- Synthesis of Ursolic Acid-based Hybrids:Recent advances in anti-infective drug discovery · 2024Article
- Molecular dynamics of the ERRγ ligand-binding domain bound with agonist and inverse agonist.PloS one · 2023Article
- Antiviral potential of diminazene aceturate against SARS-CoV-2 proteases using computational and in vitro approaches.Chemico-biological interactions · 2022Article
- Investigation of potential inhibitor properties of violacein against HIV-1 RT and CoV-2 Spike RBD:ACE-2.World journal of microbiology & biotechnology · 2022Article
- Vitamin C and Vitamin D3 show strong binding with the amyloidogenic region of G555F mutant of Fibrinogen A alpha-chain associated with renal amyloidosis: proposed possible therapeutic intervention.Molecular diversity · 2022Article
- Designing a multilayer film via machine learning of scientific literature.Scientific reports · 2022Article
- Targeting novel coronavirus SARS-CoV-2 spike protein with phytoconstituents of Momordica charantia.Journal of ovarian research · 2021Article
- Review
- Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans.Journal of molecular modeling · 2021Article
- Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins.Journal of traditional and complementary medicine · 2021Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Leishmaniasis caused by obligate intracellular parasites of genus Leishmania is one of the most neglected tropical diseases threatening 350 million people worldwide. Protein kinases have drawn much attention as potential drug targets due to their important role in various cellular processes. In Leishmania sp. mitogen-activated protein kinase 4 is essential for the parasite survival because of its involvement in various regulatory, apoptotic and developmental pathways. The current study reveals the identification of natural inhibitors of L. donovani mitogen-activated protein kinase-4 (LdMPK4). We have performed in silico docking of 110 natural inhibitors of Leishmania parasite that have been reported earlier and identified two compounds Genistein (GEN) and Chrysin (CHY). The homology model of LdMPK4 was developed, followed by binding affinity studies, and pharmacokinetic properties of the inhibitors were calculated by maintaining ATP as a standard molecule. The modelled structure was deposited in the protein model database with PMDB ID: PM0080988. Molecular dynamic simulation of the enzyme-inhibitor complex along with the free energy calculations over 50 ns showed that GEN and CHY are more stable in their binding. These two molecules, GEN and CHY, can be considered as lead molecules for targeting LdMPK4 enzyme and could emerge as potential LdMPK4 inhibitors.
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