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Neohesperidin: Biosynthesis, ADME, Biological and Pharmacological Activities
Neohesperidin (NHP) (3′,5,7-trihydroxy- 4′-methoxy flavanone) is a citrus flavonoid with inherent potent pharmacological properties. Neohesperidin...
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Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations
ContextMonoamine oxidase B (MAO-B), an enzyme of significant relevance in the realm of neurodegenerative disorders, has garnered considerable...
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Discovery of new 2,4-diaminopyrimidines derivatives as EGFRT790M kinase inhibitors: a structure-based approach with DFT calculation, drug-likeness, ADME-toxicity properties evaluation and MD simulation
Cancer of the lung is known to be the principal cause of tumour-linked mortality worldwide. Non-small cell lung cancer (NSCLC) is the most common and...
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Synthesis and Antimicrobial, Antioxidant, ADME-T, and Molecular Docking Studies of Imidazo[1,2-a]pyridine Derivatives
AbstractA novel series of imidazopyridine Schiff bases have been synthesized by the acid-catalyzed reaction of 7-methyl-2-phenylimidazo[1,2- a ]pyridin...
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New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies
Various sets of thiazole, thiophene, and 2-pyridone ring structures containing a dimethylaniline component were synthesized. Substituted thiazoles 2 – 3 ...
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Green pathway for the construction of aryl-1,8-naphthyridine-thiazole scaffolds and in vitro-antimicrobial evaluation, DNA binding interactions, viscosity measurements, molecular modeling studies and ADME properties
Ecofriendly approachable research can bring cost-effective technology; it is essential and desirable in the current state-of-the-art research. Green...
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Efficient Synthesis of New Fused Thiadiazines and Their Spectroscopic, In Silico Drug Likeness, and ADME Properties
AbstractA series of novel fused thiadiazine derivatives have been simply synthesized through the reaction of hydrazinecarbodithioic acid with various...
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Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors
CHK1 is a promising molecular target that gained immense attention recently for the development of cancer therapeutics. In this study, a...
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Identification of Bile Acid-Derived Chemical Chaperone(s) Targeting E46K-Mutated Alpha-Synuclein Protein to Treat Parkinson’s Disease: Molecular Modelling, Docking, ADME, and Simulation Studies
Aggregated α-synuclein (α-syn) present inside small cytoplasmic inclusions in the substantia nigra region marks the major pathological hallmark of...
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In silico molecular docking of cyclooxygenase (COX-2), ADME-toxicity and in vitro evaluation of antioxidant and anti-inflammatory activities of marine macro algae
The marine ecosystem harbors unique and diverse bioactive compounds that can offer a vast repertoire of molecules with therapeutic properties. In the...
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Synthesis, biological evaluation and in-silico ADME studies of novel series of thiazolidin-2,4-dione derivatives as antimicrobial, antioxidant and anticancer agents
BackgroundA novel series of thiazolidine-2,4-dione molecules was derived and their chemical structures were established using physiochemical...
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A new workflow for the effective curation of membrane permeability data from open ADME information
Membrane permeability is an in vitro parameter that represents the apparent permeability (Papp) of a compound, and is a key absorption, distribution,...
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3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox, and molecular docking for their insecticidal activity. The...
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Design, Synthesis, In Vitro Cytotoxicity, ADME Prediction, and Molecular Docking Study of Benzimidazole-Linked Pyrrolone and N-Benzylpyrrolone Derivatives
AbstractA series of benzimidazole-tethered pyrrolones and N -benzylpyrrolones were synthesized, characterized, and explored for their in vitro...
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Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox
Escherichia coli is presented in the human intestines as a harmless bacterium, but if it exceeds the normal threshold, it will be pathogenic bacteria...
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Synthesis, anticancer evaluation, molecular docking and ADME study of novel pyrido[4ʹ,3ʹ:3,4]pyrazolo[1,5-a]pyrimidines as potential tropomyosin receptor kinase A (TrKA) inhibitors
The starting compound 3-amino-1,7-dihydro-4 H -pyrazolo[4,3- c ]pyridine-4,6(5 H )-dione (1) is reacted with each of diketone and β -ketoester, forming...
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DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson’s disease
ContextParkinson’s disease is a chronic neurodegenerative condition that has no cure, characterized by the progressive degeneration of specific brain...
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Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study
Coronavirus disease 2019 (COVID-19) has become a major challenge affecting almost every corner of the world, with more than five million deaths...
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Synthesis, anti-leishmanial screening, molecular docking, and ADME study of 1-amidoalkyl 2-naphthol derivatives catalyzed by amino acid ionic liquid
A series of amidoalkyl naphthol (AAN) derivatives have been synthesized by a one-pot multicomponent reaction of β naphthol, amide, and aromatic...
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Structural insight into PRMT5 inhibitors through amalgamating pharmacophore-based virtual screening, ADME toxicity, and binding energy studies to identify new inhibitors by molecular docking
Protein arginine methyltransferase 5 (PRMT5) is a member of the methyltransferases family, a type-II arginine enzyme crucial for many cellular...
