Journal of vector borne diseases · 2024
Intercalating compounds alongside DNA helicase Q1 Plasmodium falciparum 3D7: Assessments of pharmacokinetic properties prediction of ADME.
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Shakoori Afnan, Alhindi Zain, Alobaidy Mohammad, Moulana Amna, Qashgari Ayman, Bagadood Rehab M, Sindi Ghadir, Atwah Banan, Khan Anmar Anwar
Аннотация
BACKGROUND OBJECTIVES: Quantum chemical and molecular docking practices deliver new perceptions into how etoposide, novobiocin, nogalamycin and netropsin interact with the biological targets PF3D7_0918600 ( Plasmodium falciparum 3D7). Further, pharmacokinetics of a drug candidate which is influenced by a variety of factors, including P-glycoprotein (Pgp) transport, PBB (Plasma protein binding), and BBB (Blood-brain barrier) permeation, help to forecast the pharmacological characteristics of acetyl-CoA reductase inhibitors (ADMEs) and their metabolites.
METHODS: We have elevated four compounds, etoposide, novobiocin, nogalamycin and netropsin. We have studied molecular docking against target protein of Plasmodium falciparum (PF3D7_0918600) through AutoDock Vina platform and AutoDock-Tools (ADT) and pharmacokinetic properties were carried out using ADMET 2.0.
RESULTS: The relative results of molecular docking recommended a greater binding affinity of novobiocin with the selected receptors among other compounds. In silico ADME screening is a computational approach utilised to forecast the pharmacological characteristics of acetyl-CoA reductase inhibitors (ADMEs) and their metabolites.
INTERPRETATION CONCLUSION: The ADMEs are based on adsorption-desorption kinetics and pharmacopoeia. Adsorption and distribution analysis is used to assess the potential of a drug candidate. In vitro ADME is exploited to expect the effect of Pgp transport on the drug candidates. ADME has been used to predict CYP1A2 inhibitors and to predict PPB and BBB penetration. This work summarizes the current knowledge on molecular docking, ADME and identifies potential drug candidates for ADME in vitro and in vivo .
METHODS: We have elevated four compounds, etoposide, novobiocin, nogalamycin and netropsin. We have studied molecular docking against target protein of Plasmodium falciparum (PF3D7_0918600) through AutoDock Vina platform and AutoDock-Tools (ADT) and pharmacokinetic properties were carried out using ADMET 2.0.
RESULTS: The relative results of molecular docking recommended a greater binding affinity of novobiocin with the selected receptors among other compounds. In silico ADME screening is a computational approach utilised to forecast the pharmacological characteristics of acetyl-CoA reductase inhibitors (ADMEs) and their metabolites.
INTERPRETATION CONCLUSION: The ADMEs are based on adsorption-desorption kinetics and pharmacopoeia. Adsorption and distribution analysis is used to assess the potential of a drug candidate. In vitro ADME is exploited to expect the effect of Pgp transport on the drug candidates. ADME has been used to predict CYP1A2 inhibitors and to predict PPB and BBB penetration. This work summarizes the current knowledge on molecular docking, ADME and identifies potential drug candidates for ADME in vitro and in vivo .