Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach
Targeting cyclooxygenase-2 (COX-2) in therapeutic treatments is essential since it is a critical enzyme implicated in the inflammatory response. The goal of the research is to find tiny compounds that resemble natural medicinal possibilities that can reduce inflammation. Using extensive in silico dr...
| Main Authors: | Hamim, S. M. I., Roney, Miah, Uddin, Md. Nazim, Issahaku, Abdul Rashid, Chhando, Kazi Sneha, Mohd Fadhlizil Fasihi, Mohd Aluwi, Nor Adila, Mhd Omar |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier B.V.
2025
|
| Subjects: | |
| Online Access: | http://umpir.ump.edu.my/id/eprint/44573/ http://umpir.ump.edu.my/id/eprint/44573/1/Investigating%20the%20potential%20compounds%20of%20Kalanchoe%20pinnata%20plant.pdf |
Similar Items
Deciphering the mechanism of usnic acid in type 2 diabetes treatment: A network pharmacology and molecular docking approach
by: Roney, Miah, et al.
Published: (2025)
by: Roney, Miah, et al.
Published: (2025)
Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
by: Roney, Miah, et al.
Published: (2023)
by: Roney, Miah, et al.
Published: (2023)
Chemical constituents of Kalanchoe pinnata / Ishak Zakaria @ Ali
by: Zakaria @ Ali, Ishak
Published: (2008)
by: Zakaria @ Ali, Ishak
Published: (2008)
Anti-diabetic activity of phloretin against maltase-glucoamylase using docking, pharmacokinetics and pharmacophore studies
by: Roney, Miah, et al.
Published: (2023)
by: Roney, Miah, et al.
Published: (2023)
Molecular docking and in silico evaluation of phytochemicals of bioactive methanolic extract of Ipomoea mauritiana Jacq. as anti-bacterial agents
by: Roney, Miah, et al.
Published: (2022)
by: Roney, Miah, et al.
Published: (2022)
Molecular docking and drug-likeness study of nirmatrelvir as promising drug candidates of dengue virus NS2B-NS3 protease
by: Huq, A.K.M. Moyeenul, et al.
Published: (2023)
by: Huq, A.K.M. Moyeenul, et al.
Published: (2023)
Polypharmacological assessment of amoxicillin and its analogues against the bacterial DNA gyrase B using molecular docking, DFT and molecular dynamics simulation
by: Miah, Roney, et al.
Published: (2023)
by: Miah, Roney, et al.
Published: (2023)
Selected phytochemicals of Momordica charantia L. as potential anti-DENV-2 through the docking, DFT and molecular dynamic simulation
by: Huq, A. K. M. Moyeenul, et al.
Published: (2023)
by: Huq, A. K. M. Moyeenul, et al.
Published: (2023)
Determination of hydroxyproline in Kalanchoe pinnata by HPLC / Nurul Nadia binti Zainal Abidin
by: Zainal Abidin, Nurul Nadia
Published: (2013)
by: Zainal Abidin, Nurul Nadia
Published: (2013)
Discovery of COVID-19 protein inhibitors in phenolic acids of azadirachta indica (neem) using docking and pharmacokinetics
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Pharmacophore-based molecular docking of usnic acid derivatives to discover anti-viral drugs against influenza A virus
by: Roney, Miah, et al.
Published: (2023)
by: Roney, Miah, et al.
Published: (2023)
Usnic acid as potential inhibitors of BCL2 and P13K protein through network pharmacology-based analysis, molecular docking and molecular dynamic simulation
by: Wong, K. K. V., et al.
Published: (2023)
by: Wong, K. K. V., et al.
Published: (2023)
Virtual screening of pyrazole derivatives of usnic acid as new class of anti-hyperglycemic agents against PPARγ agonists
by: Roney, Miah, et al.
Published: (2023)
by: Roney, Miah, et al.
Published: (2023)
Molecular docking
by: Abduallah Alsafi, Hassen Mohammed, et al.
Published: (2011)
by: Abduallah Alsafi, Hassen Mohammed, et al.
Published: (2011)
Pharmacophore-based molecular docking and in-silico study of novel usnic acid derivatives as avian influenza A (H7N9) inhibitor
by: Roney, Miah, et al.
Published: (2022)
by: Roney, Miah, et al.
Published: (2022)
Comprehending the pharmacological mechanism of marine phenolic acids in bladder cancer therapy against matrix metalloproteinase 9 protein by integrated network pharmacology and in-silico approaches
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Exploration of leads from bis-indole based triazine derivatives targeting human aldose reductase in diabetic type 2: In-silico approaches
by: Roney, Miah, et al.
Published: (2025)
by: Roney, Miah, et al.
Published: (2025)
Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies
by: Roney, Miah, et al.
Published: (2023)
by: Roney, Miah, et al.
Published: (2023)
Study on the antibacterial effect on kalanchoe pinnata against coagulase negative staphylococcus (CNS) / Nor Syahira Yusoff
by: Yusoff, Nor Syahira
Published: (2017)
by: Yusoff, Nor Syahira
Published: (2017)
Mefenamic acid inhibit transforming growth factor-beta type-1: Repurposing anti-inflammatory drugs in wound healing using in-silico approaches
by: Roney, Miah, et al.
Published: (2023)
by: Roney, Miah, et al.
Published: (2023)
Identification of potent new brain cancer EGFR inhibitor from usimine A and usimine B: computer-aided drug design perspective
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Computational studies demonstrating dithymoquinone of Nigella sativa as a potential anti-dengue agent: Short review
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Oropouche fever outbreak is emerging concern in American countries
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Evolution of SARS-CoV-2 from BA.2.86 to JN.1 variations and detection in Bangladesh
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Cancer drug resistance is a serious threat in Bangladesh
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Design and in-silico studies of abacavir analogues as Anti-DENV-2 NS5 methyltransferase
by: Roney, Miah, et al.
Published: (2025)
by: Roney, Miah, et al.
Published: (2025)
Dengue death rate higher among women than men in Bangladesh
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
The importance of in-silico studies in drug discovery
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Virtual screening, molecular docking, molecular dynamics, and MM-GBSA approaches identify prospective fructose-1,6-bisphosphatase inhibitors from pineapple for diabetes management
by: Hossain, Md. Sanower, et al.
Published: (2023)
by: Hossain, Md. Sanower, et al.
Published: (2023)
Antihypertensive, antidiabetic, and antioxidant properties of novel Azolla pinnata fern protein hydrolysates: inhibition mechanism, stability, profiling, and molecular docking
by: Qoms, Mohammed S., et al.
Published: (2024)
by: Qoms, Mohammed S., et al.
Published: (2024)
Intracellular calcium release during in vitro mammalian embryonic development in the presence of Kalanchoe Pinnata extract / Nor Azila Md Ludin
by: Md Ludin, Nor Azila
Published: (2014)
by: Md Ludin, Nor Azila
Published: (2014)
Stereospecific α-glucosidase inhibition, kinetics, and molecular docking studies on isolated diastereomeric alkaloids from Uncaria longiflora
by: Nurul Aina Suzlin, Sulaiman, et al.
Published: (2025)
by: Nurul Aina Suzlin, Sulaiman, et al.
Published: (2025)
In silico analysis for discovery of dengue virus inhibitor from natural compounds
by: Roney, Miah, et al.
Published: (2022)
by: Roney, Miah, et al.
Published: (2022)
Self-polymerization of dopamine-coated zinc oxide as a potential antibacterial nanoparticle with molecular docking analysis
by: Albarqouni, Yasin M.Y., et al.
Published: (2025)
by: Albarqouni, Yasin M.Y., et al.
Published: (2025)
Computational screening of FDA-approved hepatitis c drugs for inhibition of VEGFR2 in liver cancer
by: Roney, Miah, et al.
Published: (2024)
by: Roney, Miah, et al.
Published: (2024)
Identification of β-cycloidal-derived mono-carbonyl curcumin analogs as potential interleukin-6 inhibitor to treat wound healing through QSAR, molecular docking, MD simulation, MM-GBSA calculation
by: Forid, Md Shaekh, et al.
Published: (2024)
by: Forid, Md Shaekh, et al.
Published: (2024)
Therapeutic potential inhibitor for dipeptidyl peptidase IV in diabetic type 2: In silico approaches
by: Roney, Miah, et al.
Published: (2025)
by: Roney, Miah, et al.
Published: (2025)
Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1
by: Sanphetchaloemchok, Pitipat, et al.
Published: (2020)
by: Sanphetchaloemchok, Pitipat, et al.
Published: (2020)
Identification of novel 5-lipoxygenase-activating protein (FLAP) inhibitors by an integrated method of pharmacophore virtual screening, docking, QSAR and ADMET analyses
by: Rullah, Kamal, et al.
Published: (2023)
by: Rullah, Kamal, et al.
Published: (2023)
Wound Healing Activity of Pyrazole-thiazole Derivatives of Curcumin Through the Docking, Pharmacokinetics, MD Simulation and MM/GBSA Approaches
by: Forid, Md Shaekh, et al.
Published: (2024)
by: Forid, Md Shaekh, et al.
Published: (2024)
Similar Items
-
Deciphering the mechanism of usnic acid in type 2 diabetes treatment: A network pharmacology and molecular docking approach
by: Roney, Miah, et al.
Published: (2025) -
Diabetic wound healing of aloe vera major phytoconstituents through TGF-b1 suppression via in-silico docking, molecular dynamic simulation and pharmacokinetic studies
by: Roney, Miah, et al.
Published: (2023) -
Chemical constituents of Kalanchoe pinnata / Ishak Zakaria @ Ali
by: Zakaria @ Ali, Ishak
Published: (2008) -
Anti-diabetic activity of phloretin against maltase-glucoamylase using docking, pharmacokinetics and pharmacophore studies
by: Roney, Miah, et al.
Published: (2023) -
Molecular docking and in silico evaluation of phytochemicals of bioactive methanolic extract of Ipomoea mauritiana Jacq. as anti-bacterial agents
by: Roney, Miah, et al.
Published: (2022)