Molecular interaction analysis of Dotriacontanol (Blue) and Melissic acid (Purple): 2D schematic representation of Dotriacontanol (A) and Melissic acid (B) with hydrogen-bonded residue circles, binding of Dotriacontanol and Melissic acid in the active site of protein (green) (C), 3D interactions of Dotriacontanol (D) and Melissic acid (E) with active site residues (green) of protein.
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posted on 2025-02-24, 18:39 authored by Aqal Zaman, Sana Noor, Iqra Ahmad, Muhammad Shehroz, Nour Alhajri, Sibtain Ahmed, Umar Nishan, Sheheryar Sheheryar, Riaz Ullah, Abdelaaty A. Shahat, Hanna Dib, Mohibullah ShahMolecular interaction analysis of Dotriacontanol (Blue) and Melissic acid (Purple): 2D schematic representation of Dotriacontanol (A) and Melissic acid (B) with hydrogen-bonded residue circles, binding of Dotriacontanol and Melissic acid in the active site of protein (green) (C), 3D interactions of Dotriacontanol (D) and Melissic acid (E) with active site residues (green) of protein.
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top three hitstop ten phytochemicalstop fifty hitsswiss target predictionselect top ligandsprincipal component analysisprimary amebic meningoencephalitisdiv >< pbinding energy calculationsanalyzed using lipinskinaegleria fowleri molecular docking strategyfowlerica causes 5v96 ), involvedpiceid may needfind potential inhibitorsbased drug design6 ′- dimethoxygossypolsilico docking studiescotton pam ),nfsahh ),worthy enoughweb toolsvitro experimentationstearic acidsignificant interactionsseveral analysesresidues thrpromising candidateplant ).phytosphingosine 2pharmacokinetic simulationpdb idparasitic medicationparasite growthnovel treatmentsnovel drugnfsahh proteinmuegge rulesmethyl stearatemelissic acidhomocysteine hydrolaseheliocide h2gossypium hirsutumgene regulationdifferent softwarecommon antiadvanced strategies
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