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Journal articles on the topic 'ADMET parameters'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Sonawane, Ganesh, Shweta Sharma, and Ritu Gilhotra. "In silico Analysis of 1,3,4-Oxadiazoles as Potential BCL-2 Inhibitor for Cancer Treatment." Asian Journal of Chemistry 36, no. 5 (2024): 1072–88. http://dx.doi.org/10.14233/ajchem.2024.31342.

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The possible efficacy of 1,3,4-oxadiazoles as B-cell lymphoma 2 (BCL-2) inhibitors for cancer treatment is investigated in this study using in silico approaches such as molecular docking, ADME and toxicity prediction. Molecular docking studies predict the binding affinities and binding modes of a series of 1,3,4-oxadiazole derivatives with the BCL-2 protein. The results revealed that the compounds with strong interactions and favourable binding modes, indicating their potential as BCL-2 inhibitors. An ADMET analysis assesses the pharmacokinetic properties and potential toxicity of the identifi

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Chelamalla, Raadhika, and Ajitha Makula. "Virtual Screening and ADMET Studies to Identify KSP Inhibitors as Anticancer Therapeutics." International Journal of Advances in Pharmaceutical Sciences 9, no. 1 (2017): 1. http://dx.doi.org/10.5138/09761055.2069.

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<p>Virtual Screening plays an important role to achieve binding affinity, receptor and library pre-processing, docking, scoring and top scoring hits. Optimization of drug ADME parameters continues to play an important role to ensure that the exposure is sufficient to achieve proof of concept, and ultimately efficacy, safely in clinical trials to address unmet medical need.<strong> </strong>In order to identify potential inhibitors we employed various computational approaches. In this work, we computationally screened and analyzed 60 analogs and further tested their ADME/T pro

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Poornima, Devi*1 Virendra Kumar2 Vikas Singh3 Alka Singh4. "Computational, Molecular Docking, ADME/T And AIM Investigations Of 7-(4-Nitrophenyl) Benzo [6,7] Chromeno[3,2-E] Pyrido[1,2-A] Pyrimidin-6(7H)-One." International Journal of Pharmaceutical Sciences 3, no. 3 (2025): 3946–2966. https://doi.org/10.5281/zenodo.15104734.

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In the present research work, 7-(4-nitrophenyl) benzo [6,7] chromeno [3,2-e] pyrido [1,2-a] pyrimidin-6(7H)-one was synthesized by multicomponent reaction (MCR) with β-naphthol and 4-nitrobenzaldehyde. The synthesized product was obtained in a good yield, and its structures was established based on UV-Vis, FT-IR, 1H NMR, 13C NMR, and HRMS analysis. To validate the experimental findings, in-silico studies of one synthesized compound 6 were done with the help of density functional theory (DFT) at B3LYP/6-311G(d,p) level. Ultra-violet, IR, molecular electrostatic potential, NLO, NBO, thermod

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Gleeson, Paul, Gianpaolo Bravi, Sandeep Modi, and Daniel Lowe. "ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters." Bioorganic & Medicinal Chemistry 17, no. 16 (2009): 5906–19. http://dx.doi.org/10.1016/j.bmc.2009.07.002.

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Kadela-Tomanek, Monika, Maria Jastrzębska, Elwira Chrobak, and Ewa Bębenek. "Lipophilicity and ADMET Analysis of Quinoline-1,4-quinone Hybrids." Pharmaceutics 15, no. 1 (2022): 34. http://dx.doi.org/10.3390/pharmaceutics15010034.

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Lipophilicity is one of the basic properties of a potential drug determining its solubility in non-polar solvents and, consequently, its ability to passively penetrate the cell membrane, as well as the occurrence of various pharmacokinetic processes, including adsorption, distribution, metabolism, excretion, and toxicity (ADMET). Heterocyclic compounds containing a nitrogen atom play a significant role in the search for new drugs. In this study, lipophilicity as well as other physicochemical, pharmacokinetic and toxicity properties affecting the bioavailability of the quinolone-1,4-quinone hyb

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Gleeson, M. Paul, Anne Hersey, Dino Montanari, and John Overington. "Probing the links between in vitro potency, ADMET and physicochemical parameters." Nature Reviews Drug Discovery 10, no. 3 (2011): 197–208. http://dx.doi.org/10.1038/nrd3367.

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Rajpurohit, Anantacharya, Nayak D. Satyanarayan, Sameer Patil, Kittappa M. Mahadevan, and Adarsha H. J. "IN VITRO ANTIOXIDANT, ANTIMICROBIAL AND ADMET STUDY OF NOVEL FURAN/BENZOFURAN C-2 COUPLED QUINOLINE HYBRIDS." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 10 (2017): 144. http://dx.doi.org/10.22159/ijpps.2017v9i11.21413.

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Objectives: Synthesis of novel 2-(benzofuran-2-yl) and 2-(furan-2-yl) quinoline-4- carboxylates and their [2-(1-benzofuran-2-yl) quinolin-4-yl] methanol, [2-(1-furan-2-yl) quinolin-4-yl] methanol and its derivatives for antioxidant, antimicrobial and ADMET study.Methods: Synthesis was carried with conventional method and the structures were confirmed by IR, 1H NMR, 13C NMR and mass spectral analysis. The antioxidant activity was performed by DPPH and H2O2 radical scavenging method. Antimicrobial investigation was established by cup plate and food poison technique. The in silico absorption, dis

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Dulsat, Júlia, Blanca López-Nieto, Roger Estrada-Tejedor, and José I. Borrell. "Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments." Molecules 28, no. 2 (2023): 776. http://dx.doi.org/10.3390/molecules28020776.

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For a new molecular entity (NME) to become a drug, it is not only essential to have the right biological activity also be safe and efficient, but it is also required to have a favorable pharmacokinetic profile including toxicity (ADMET). Consequently, there is a need to predict, during the early stages of development, the ADMET properties to increase the success rate of compounds reaching the lead optimization process. Since Lipinski’s rule of five, the prediction of pharmacokinetic parameters has evolved towards the current in silico tools based on empirical approaches or molecular modeling.

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Rasyid, Herlina, Riska Mardiyanti, Ihsanul Arief, and Wahyu Dita Saputri. "An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties." Molekul 18, no. 1 (2023): 89. http://dx.doi.org/10.20884/1.jm.2023.18.1.6364.

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Secondary metabolites isolated from Cryptocarya was known to have various activity especially their cytotoxicity in P388 cell. There were two species of Cryptocarya studied in this research that were Cryptocarya konishii and Cryptocarya lucida. In both species, 8 isolate compounds had bioactivity as anticancer in P388 cells. This study aimed to know the binding affinity and ADMET properties of each isolated compound through P-glycoprotein substrate since this protein was reported to be responsible for the inhibition of P388 cells. Molecular docking was performed using AutoDock4 and AutoDockToo

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Klimoszek, Daria, Małgorzata Jeleń, Małgorzata Dołowy, and Beata Morak-Młodawska. "Study of the Lipophilicity and ADMET Parameters of New Anticancer Diquinothiazines with Pharmacophore Substituents." Pharmaceuticals 17, no. 6 (2024): 725. http://dx.doi.org/10.3390/ph17060725.

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Lipophilicity is one of the principal parameters that describe the pharmacokinetic behavior of a drug, including its absorption, distribution, metabolism, elimination, and toxicity. In this study, the lipophilicity and other physicochemical, pharmacokinetic, and toxicity properties that affect the bioavailability of newly synthesized dialkylaminoalkyldiquinothiazine hybrids as potential drug candidates are presented. The lipophilicity, as RM0, was determined experimentally by the RP-TLC method using RP18 plates and acetone–TRIS buffer (pH 7.4) as the mobile phase. The chromatographic parameter

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Grandoni, Silvia, Nicola Cesari, Giandomenico Brogin, Paola Puccini, and Paolo Magni. "Building in-house PBPK modelling tools for oral drug administration from literature information." ADMET and DMPK 7, no. 1 (2019): 4–21. http://dx.doi.org/10.5599/admet.638.

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The interest in using physiologically-based pharmacokinetic (PBPK) models as a support to the drug development decision making process has rapidly increased in the last years. These kind of models are examples of the “bottom up” modelling strategy, which progressively integrates into a mechanistic framework different information as soon as they become available along the drug development. For this reason PBPK models can be used with different aims, from the early stages of drug development up to the clinical phases. Different software tools are nowadays available. They can be categorized in “d

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Arámburo-Gálvez, Jesús Gilberto, Aldo Alejandro Arvizu-Flores, Feliznando Isidro Cárdenas-Torres, et al. "Prediction of ACE-I Inhibitory Peptides Derived from Chickpea (Cicer arietinum L.): In Silico Assessments Using Simulated Enzymatic Hydrolysis, Molecular Docking and ADMET Evaluation." Foods 11, no. 11 (2022): 1576. http://dx.doi.org/10.3390/foods11111576.

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Chickpea (Cicer arietinum L.) peptides have shown in vitro potential to inhibit the angiotensin I-converting enzyme (ACE-I). However, the potential molecular interactions between chickpea peptides (CP) and ACE-I as well as their ADMET (absorption/distribution/metabolism/excretion/toxicity) characteristics remain unknown. Thus, our aim was to study the in silico interactions of CP with ACE-I and the CP ADMET characteristics. Legumin and provicilin sequences were submitted to in silico analysis to search for ACE-I inhibitory peptides. Simulated enzymatic hydrolysis was performed using the BIOPEP

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Al Ali, Amer. "In Silico Approach for Identifying Potent Natural Peptide Deformylase Inhibitors to Combat Antibacterial Resistance." Advancements in Life Sciences 12, no. 1 (2025): 157. https://doi.org/10.62940/als.v12i1.3434.

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Background: Antibiotic resistance is a major worldwide health problem, caused by the emergence and spread of multidrug-resistant bacteria. Peptide deformylase (PDf) is crucial for many pathogenic microbes but is not required for cytoplasmic protein synthesis in eukaryotes, making it an attractive target for novel antibacterial agents.Methods: This study computationally screened the ZINC database natural compounds against the PDf using the PyRx 0.8. The SwissADME and ADMET AI web tools were utilized to evaluate the physicochemical and ADMET characteristics of the five selected compounds.Results

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Azmi, Mavara, Imam Pasha Syed, and Anupama Koneru. "In Silico Docking Analysis and Admet Prediction of Thymoquinone Derivatives Against Ovarian Cancer." Oriental Journal Of Chemistry 37, no. 1 (2021): 221–28. http://dx.doi.org/10.13005/ojc/370130.

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Thymoquinone, the active constituent of Nigella sativa has been reported to have various biological activities. Due to its significance, various analogues of it have been synthesized and reported for anti-cancer activity. In the present research, we have taken the analogs of thymoquinone and performed docking study with an objective to find the binding pattern of all the molecules. Apart from this, pharmacokinetic parameters were predicted along with their toxicological parameters. From the results, the molecule Thy09 was found to have the optimized structure and further modification on this c

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Ibrahim, Manal, and Mutaz Ahmeid. "Metformin effects on zonulin level in polycystic ovarian women." ADMET and DMPK 9, no. 1 (2020): 49–55. http://dx.doi.org/10.5599/admet.905.

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Zonulin protein is a haptoglobin precursor and functions to modulate the permeability of tight junctions between enterocytes. Local inflammation or systemic inflammation can trigger zonulin expression. While the increased zonulin level causes an increase of intestinal permeability and entrance of foreign antigens, the latter can increase insulin resistance and inflammation. Polycystic ovarian syndrome affects women during their reproductive age characterized by hyperinsulinemia and/or hyperandrogenemia and associated with infertility problems. Changes in gut permeability such as irritable bowe

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Borah, Pobitra, Sangeeta Hazarika, Satyendra Deka, et al. "Application of Advanced Technologies in Natural Product Research: A Review with Special Emphasis on ADMET Profiling." Current Drug Metabolism 21, no. 10 (2020): 751–67. http://dx.doi.org/10.2174/1389200221666200714144911.

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The successful conversion of natural products (NPs) into lead compounds and novel pharmacophores has emboldened the researchers to harness the drug discovery process with a lot more enthusiasm. However, forfeit of bioactive NPs resulting from an overabundance of metabolites and their wide dynamic range have created the bottleneck in NP researches. Similarly, the existence of multidimensional challenges, including the evaluation of pharmacokinetics, pharmacodynamics, and safety parameters, has been a concerning issue. Advancement of technology has brought the evolution of traditional natural pr

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Chrobak, Elwira, Katarzyna Bober-Majnusz, Mirosław Wyszomirski, and Andrzej Zięba. "Aniline Derivatives Containing 1-Substituted 1,2,3-Triazole System as Potential Drug Candidates: Pharmacokinetic Profile Prediction, Lipophilicity Analysis Using Experimental and In Silico Studies." Pharmaceuticals 17, no. 11 (2024): 1476. http://dx.doi.org/10.3390/ph17111476.

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Background: The triazole ring is an attractive structural unit in medicinal chemistry, and chemical compounds containing this type of system in their structure exhibit a wide spectrum of biological activity. They are used in the development of new pharmaceuticals. One of the basic parameters considered in the initial phase of designing potential drugs is lipophilicity, which affects the bioavailability and pharmacokinetics of drugs. Methods: The study aimed to assess the lipophilicity of fifteen new triazole derivatives of aniline using reversed phase thin layer chromatography (RP-TLC) and fre

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Thakre, Revati, Aarti More, Pradeep Deshmukh, et al. "Exploring Anti-inflammatory Targets of Flavonoids through Integrated Molecular Docking and Network Pharmacology." Jordan Journal of Pharmaceutical Sciences 18, no. 1 (2025): 160–79. https://doi.org/10.35516/jjps.v18i1.2713.

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Inflammation is a complex physiological response associated with numerous diseases. Flavonoids, a class of natural compounds widely distributed in plants, have demonstrated promising anti-inflammatory properties. However, their comprehensive mechanisms of action and potential molecular targets remain indefinable. In the present study, we employed a network pharmacology approach combined with molecular docking to investigate the anti-inflammatory effects of some flavonoids. Initially, we collected and curated a comprehensive database such as ADMET parameters and targets from Swiss ADME, ADMET 2

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Goetz, Gilles H., and Marina Shalaeva. "Leveraging chromatography based physicochemical properties for efficient drug design." ADMET and DMPK 6, no. 2 (2018): 85–104. http://dx.doi.org/10.5599/admet.529.

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Applications of chromatography derived lipophilicity, polarity, and 3D concepts such as conformational states, exposed polarity and intramolecular hydrogen bonds (IMHB), are discussed along with recently developed methods for incorporating these concepts into drug design strategies. In addition, the drug design process is described with examples and practices used at Pfizer, as well as experimental and computed parameters used for parallel optimization of properties leading to drug candidate nominations.

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Winiwarter, Susanne, Ernst Ahlberg, Edmund Watson, et al. "In silico ADME in drug design – enhancing the impact." ADMET and DMPK 6, no. 1 (2018): 15. http://dx.doi.org/10.5599/admet.6.1.470.

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<p>Each year the pharmaceutical industry makes thousands of compounds, many of which do not meet the desired efficacy or pharmacokinetic properties, describing the absorption, distribution, metabolism and excretion (ADME) behavior. Parameters such as lipophilicity, solubility and metabolic stability can be measured in high throughput in vitro assays. However, a compound needs to be synthesized in order to be tested. In silico models for these endpoints exist, although with varying quality. Such models can be used before synthesis and, together with a potency estimation, influence the dec

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Rutuja, Sonawane, and K. Karthickeyan. "Computational Modeling, Molecular Docking, Pharmacokinetic & Toxicological Studies of 1, 5- Diphenyl-2, 4-Disubstituted- 1H-Imidazole for Antioxidant Activity." International Journal of Membrane Science and Technology 10, no. 4 (2023): 2303–11. http://dx.doi.org/10.15379/ijmst.v10i4.2412.

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Series of 1, 5-Diphenyl-2, 4-disubstituted- 1H-Imidazole were produced Computationally and evaluated for their in vitro antioxidant activities and were compared with the standard drug. ?-Tocopherol. A molecular docking study was also carried out against particular protein tyrosine kinase (2HCK) and peroxiredoxin (1HD2) were obtained from PDB data bank to predict the interaction between the compounds and protein. The physicochemical and pharmacokinetic parameters were computationally performed to predict the parameters of absorption, distribution, metabolism, excretion, and toxicity (ADMET).

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Amponsah, Seth Kwabena, Kwabena Frimpong-Manso Opuni, and Ama Asiedua Donkor. "Animal model investigation suggests betamethasone alters the pharmacokinetics of amikacin." ADMET and DMPK 6, no. 4 (2018): 279–83. http://dx.doi.org/10.5599/admet.613.

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Corticosteroids, such as betamethasone, are sometimes administered to women who are at risk of pre-term delivery. These corticosteroids cross the placenta to the fetus and decrease respiratory distress syndrome in preterm newborns. Preterm newborns are often susceptible to infections partly due to their immature immune system. Amikacin is one of the aminoglycosides used in the treatment of newborn infections. There is, however, a dearth of information on the effect of prenatal corticosteroids on the disposition of aminoglycosides administered to newborns days later. We evaluated the effect of

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Haitham Ahmed, Al-Madhagi, and Tahan Zaher Samman. "In silico disrupting quorum sensing of porphyromonas gingivalis via essential oils and coumarin derivatives." Annals of Proteomics and Bioinformatics 6, no. 1 (2022): 001–5. http://dx.doi.org/10.29328/journal.apb.1001017.

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The emergence of porphyromonas gingivalis biofilm is a hallmark of risky burden diseases including Alzheimer's disease and atherosclerosis. The current study aims to screen some natural essential oil compounds and coumarin derivatives to interfere with quorum sensing of the bacterium and thus biofilm formation. A total of 20 ligands (10 essential oil molecules and 10 coumarin derivatives) were docked to P.gingivalis heme-binding protein HmuY using UCSF Chimera built-in AutoDock interface. Alongside, ADMET properties were also predicted via ADMETsar 2.0 and ProTox-II webservers. All of the sele

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Chavan, Shital S., Prashant B. Shamkuwar, and Manoj G. Damale. "Computational ADMET, Drug-Likeness, QSPR and Molecular Docking Analysis of Phytochemicals from Avicennia marina." International Journal of Environmental Sciences 11, no. 6s (2025): 917–35. https://doi.org/10.64252/wnz45m83.

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The growing demand for novel therapeutics with multi-target efficacy and minimal toxicity has accelerated the exploration of plant-derived bioactive compounds using computational approaches. Avicennia marina, a mangrove species known for its traditional medicinal use, was investigated in this study for its pharmacological potential through a comprehensive in silico approach. Phytochemicals present in the hydroalcoholic leaf extract were subjected to pharmacokinetic (ADME), drug-likeness, toxicity, Quantitative Structure–Property Relationship and molecular docking analyses to evaluate their sui

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Al-Madhagi, Haitham. "In silico evaluation of natural bioactive compounds as Mycobacterium leprae enoyl acyl carrier protein reductase inhibitors." Journal of Chemistry and Nutritional Biochemistry 3, no. 1 (2022): 1–10. http://dx.doi.org/10.48185/jcnb.v3i1.512.

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Background and Objectives: The present study was designed to assess the antileprotic effectiveness of some bioactive natural compounds towards enoyl acyl carrier protein reductase inhibition. Leprosy still constitutes a global pandemic in spite of long years of discovery. The current therapy option is multi-drug treatment using a combination of Dapsone, Rifampicin and Clofazimine. However, mycobacterium leprae counteracted by mutating the drug targets which necessitates the search for novel targets. One such target is enoyl acyl carrier protein reductase that mediates the fatty acid bios

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Mallick, Pankajini. "Utilizing in vitro transporter data in IVIVE-PBPK: an overview." ADMET and DMPK 5, no. 4 (2017): 201–11. http://dx.doi.org/10.5599/admet.5.4.441.

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In vitro-in vivo extrapolation (IVIVE) integrated in physiologically-based pharmacokinetic (PBPK) models have been increasingly used during drug discovery and development processes to predict human pharmacokinetic (PK) parameters. Drug transporters can influence drug pharmacokinetics and are key aspects contributing to the development of a successful drug. This review provides a snapshot of challenges or shortcomings of in vitro and in vivo techniques for understanding the contribution of drug transporters to a drug’s pharmacokinetics. The paper also describes the potential of IVIVE-PBPK model

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Vishal Murlidhar Girbane, Rasika Ramchandra Kedari, and Rushikesh Achut Munde. "In silico docking and ADMET evaluation of bioactive compounds from Phyllanthus niruri and captopril as angiotensin-converting enzyme (ACE) inhibitors for hypertension management." International Journal of Science and Research Archive 14, no. 1 (2025): 423–33. https://doi.org/10.30574/ijsra.2025.14.1.0038.

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This study explores the molecular docking and ADMET properties of bioactive compounds from Phyllanthus niruri and captopril in relation to ACE inhibition for managing hypertension. The five natural compounds, including rutin, gallocatechin, quercitrin, astragalin, and kaempferol, were evaluated for their binding affinities through docking analysis. The results demonstrated that these compounds exhibit strong binding energies, with rutin showing the highest affinity (-9.8 kcal/mol) compared to captopril (-5.5 kcal/mol). ADMET profiling revealed that the natural compounds, particularly rutin and

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Levitt, David G. "PKQuest: PBPK modeling of highly lipid soluble and extracellular solutes." ADMET and DMPK 7, no. 1 (2019): 60–75. http://dx.doi.org/10.5599/admet.579.

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One of the primary objectives of physiologically based pharmacokinetics (PBPK) is the prediction of a drug’s pharmacokinetics just from knowledge of its physicochemical structure. Unfortunately, at present, the accuracy of this prediction is limited for most drugs because of uncertainty about the drug’s organ/blood partition coefficient (K). However, there are two classes of solutes which are exceptions to this: 1) the highly lipid soluble (HLS) solutes, and 2) the extracellular (ECS) solutes. Since the HLS drugs (eg, volatile anesthetics, propofol, cannabinol) have lipid/water partition coeff

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Linda Ekawati, Linda Ekawati, Beta Achromi Nurohmah Beta Achromi Nurohmah, Jufrizal Syahri Jufrizal Syahri, and Bambang Purwono Bambang Purwono. "Substituted 3-styryl-2-pyrazoline Derivatives as an Antimalaria: Synthesis, in vitro Assay, Molecular Docking, Druglikeness Analysis and Admet Prediction." Sains Malaysiana 51, no. 10 (2022): 3215–36. http://dx.doi.org/10.17576/jsm-2022-5110-09.

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The synthesis, in vitro antimalarial assay, molecular docking, drug-likeness analysis, and ADMET prediction of substituted 3-styryl-2-pyrazoline derivatives as antimalaria have been conducted. The synthesis of N-phenyl (1a‒3a) and N-acetyl-substituted (1b‒3b) 3-styryl-2-pyrazolines was carried out using dibenzalacetone derivatives and hydrazine hydrate or phenylhydrazine. An in vitro antimalarial assay was conducted against the chloroquine-sensitive Plasmodium falciparum 3D7 strain, while molecular docking was performed toward the crystal protein of Plasmodium falciparum dihydrofolate reductas

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Majumder, Soumya, Sourav Chakraborty, Arindam Ghosh, and Malay Bhattacharya. "In Silico Insights into the Efficacy of Darjeeling Himalaya’s Traditional Fermented Beverages To Combat Various High-Altitude Sicknesses." Acta Universitatis Cibiniensis. Series E: Food Technology 27, no. 2 (2023): 261–92. http://dx.doi.org/10.2478/aucft-2023-0022.

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Abstract This in silico study has been designed to validate ethnomedicinal properties of some Himalayan fermented ethnic beverages against varied high-altitude sicknesses. Traditional beverages like tongba, chhyang, nigar and finger-millet raksi (supplemented with ethnomedicines like khokim and chimphing) were considered in this study which were sampled from villages situated in Singalila Ridge of the Himalayas. Seven major metabolites such as ethyl alpha-D-glucopyranoside; meranzin; auraptene; cis-vaccenic acid; cyclo(pro-gly); cyclo(leu-pro); and 2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4

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Patel, Chirag N., Sivakumar Prasanth Kumar, Rakesh M. Rawal, Manishkumar B. Thaker, and Himanshu A. Pandya. "Development of cardiotoxicity model using ligand-centric and receptor-centric descriptors." Toxicology Research and Application 4 (January 1, 2020): 239784732097125. http://dx.doi.org/10.1177/2397847320971259.

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Background: Bioinformatics and statistical analysis have been employed to develop a classification model to distinguish toxic and non-toxic molecules. Aims: The primary objective of this study is to enumerate the cut-off values of various physico-chemical (ligand-centric) and target interaction (receptor-centric) descriptors which forms the basis for classifying cardiotoxic and non-toxic molecules. We also sought correlation of molecular docking, absorption, distribution, metabolism, excretion, and toxicology (ADMET) parameters, Lipinski rules, physico-chemical parameters, etc. of human cardio

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Dotsenko, V. V., A. V. Bespalov, A. A. Russkikh, et al. "Reactions of Malononitrile Dimer with Isothiocyanates." Russian Journal of General Chemistry 91, no. 6 (2021): 951–65. http://dx.doi.org/10.1134/s1070363221060013.

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Abstract The reaction of 2-amino-1,1,3-tricyanopropene (malononitrile dimer) with isothiocyanates leads to 1-substituted 4,6-diamino-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitriles or 4,6-diamino-2-(phenylimino)-2H-thiopyran-3,5-dicarbonitrile, depending on the conditions. Quantum-chemical modeling of the IR spectra and reaction routes for the synthesized compounds was carried out. In silico predictive analysis of potential protein targets, compliance with bioavailability criteria, and ADMET parameters was performed.

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Takomthong, Pitchayakarn, Pornthip Waiwut, Chavi Yenjai, et al. "Multi-Target Actions of Acridones from Atalantia monophylla towards Alzheimer’s Pathogenesis and Their Pharmacokinetic Properties." Pharmaceuticals 14, no. 9 (2021): 888. http://dx.doi.org/10.3390/ph14090888.

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Ten acridones isolated from Atalantia monophylla were evaluated for effects on Alzheimer’s disease pathogenesis including antioxidant effects, acetylcholinesterase (AChE) inhibition, prevention of beta-amyloid (Aβ) aggregation and neuroprotection. To understand the mechanism, the type of AChE inhibition was investigated in vitro and binding interactions between acridones and AChE or Aβ were explored in silico. Drug-likeness and ADMET parameters were predicted in silico using SwissADME and pKCSM programs, respectively. All acridones showed favorable drug-likeness and possessed multifunctional a

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Melo, Danielly Silva de, José Arimatéa de Oliveira Nery Neto, Maisa de Sousa dos Santos, et al. "Isopropyl Gallate, a Gallic Acid Derivative: In Silico and In Vitro Investigation of Its Effects on Leishmania major." Pharmaceutics 14, no. 12 (2022): 2701. http://dx.doi.org/10.3390/pharmaceutics14122701.

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Isopropyl gallate (IPG) is a polyphenol obtained from alterations in the gallic acid molecule via acid catalysis with previously reported leishmanicidal and trypanocidal activities. The present study aims to evaluate in silico binding activity towards some targets for antileishmanial chemotherapy against Leishmania major species, and ADMET parameters for IPG, as well as in vitro antileishmanial and cytotoxic effects. Molecular docking was performed using AutoDockVina and BIOVIA Discovery Studio software, whereas in silico analysis used SwissADME, PreADMET and admetSAR software. In vitro antile

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Grumetto, Lucia, та Giacomo Russo. "cΔlog kwIAM: can we afford estimation of small molecules’ blood-brain barrier passage based upon in silico phospholipophilicity?" ADMET and DMPK 9, № 4 (2021): 267–81. http://dx.doi.org/10.5599/admet.1034.

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56 compounds, whose log BB values were known from the scientific literature, were considered and their phospholipophilicity values were calculated in silico. These values, along with either experimentally determined or calculated lipophilicity values, were used to extract cΔ/Δ’log kwIAM parameters. cΔ/Δ’log kwIAM values were found inversely related to data of blood-brain barrier passage, especially in the < -0.20 log BB range and on the IAM.PC.DD2 phase (r2 = 0.79). In multiple linear regression, satisfactory statistic models (r2 (n-1) = 0.76), based on cD/D’log kwIAM.MG along with other in

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Stephen, Cayman, Abdelfatteh El Omri, and Lukasz M. Ciesla. "Cellular membrane affinity chromatography (CMAC) in drug discovery from complex natural matrices." ADMET and DMPK 6, no. 3 (2018): 200–214. http://dx.doi.org/10.5599/admet.535.

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Secondary plant metabolites are evolutionary-designed molecules that interact with multiple biological targets in human organisms. Identification of pharmacologically active phytochemicals is usually a time consuming and costly process. Cellular membrane affinity chromatography (CMAC) allows the detection of secondary metabolites present in complex natural matrices, e.g. plant extracts and their interactions with the immobilized fully-functional transmembrane proteins. After the isolation process of the binding compounds, CMAC columns can be used to study the binding process between the potent

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Alifiansyah, M. R. T., M. A. Herdiansyah, R. C. Pratiwi, et al. "QSAR of acyl alizarin red biocompound derivatives of <i>Rubia tinctorum</i> roots and its ADMET properties as anti-breast cancer candidates against MMP-9 protein receptor: <i>In Silico</i> study." Food systems 7, no. 2 (2024): 312–20. http://dx.doi.org/10.21323/2618-9771-2024-7-2-312-320.

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Alizarin is a polycyclic compound isolated from roots of Rubia tinctorum that has potential as a breast anticancer candidate. Increasing anticancer activity can be done through structural modification to produce derivatives in the form of group substitution in the meta position using acyl. The purpose of this work is to forecast the anticancer activity of alizarin and its derivatives on the MMP-9 receptor using. Important biological activity factors will be identified by Quantitative Structure Activity molecular docking Relationship (QSAR) and projected absorption, distribution, metabolism, el

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Vassiliev, P. M., A. V. Golubeva, A. R. Koroleva, M. A. Perfilev, and A. N. Kochetkov. "In Silico Prediction of Toxicological and Pharmacokinetic Characteristics of Medicinal Compounds." Safety and Risk of Pharmacotherapy 11, no. 4 (2023): 390–408. http://dx.doi.org/10.30895/2312-7821-2023-11-4-390-408.

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Scientific relevance. Studies of the toxicological and pharmacokinetic properties of medicinal compounds are a crucial stage of preclinical research; unsatisfactory results may invalidate further drug development. Therefore, the development of in silico methods for a preliminary pre-experimental assessment of toxicological and pharmacokinetic properties is a relevant and crucial task.Aim. The study aimed to review current approaches to in silico prediction of the absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters of pharmacologically active compounds, in particula

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Abbas, Layla Jasim, and Kawkab Ali Hussein. "Novel Benzothiazole Derivatives: Synthesis, Anticancer Activity, Density Function Theory (DFT) Study, and ADMET Prediction." Indonesian Journal of Chemistry 24, no. 5 (2024): 1514. http://dx.doi.org/10.22146/ijc.95838.

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Benzothiazole is an amazing small molecule involved in many applications in industrial and pharmaceutical industries to prepare many candidate compounds as effective drugs. In this study, we presented some derivatives of this compound that were prepared easily and quickly with the help of microwaves to minimize time, energy, and finances. The compounds’ cytotoxicity against the two cell lines SK-GT-4 and AMGM5 was examined. The cytotoxic effect of each compound at different concentrations was measured using the MTT assay. Compounds exhibited no potent cytotoxic effects toward the SK-GT-4 cell

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Kos, Jiri, Andrzej Bak, Violetta Kozik, et al. "Biological Activities and ADMET-Related Properties of Novel Set of Cinnamanilides." Molecules 25, no. 18 (2020): 4121. http://dx.doi.org/10.3390/molecules25184121.

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A series of nineteen novel ring-substituted N-arylcinnamanilides was synthesized and characterized. All investigated compounds were tested against Staphylococcus aureus as the reference strain, two clinical isolates of methicillin-resistant S. aureus (MRSA), and Mycobacterium tuberculosis. (2E)-N-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide showed even better activity (minimum inhibitory concentration (MIC) 25.9 and 12.9 µM) against MRSA isolates than the commonly used ampicillin (MIC 45.8 µM). The screening of the cell viability was performed using THP1-Blue™ NF-κB cells and, e

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Soriano-Meseguer, Sara, Elisabet Fuguet, Adriana Port, and MartÃ RosÃ©s. "Optimization of experimental conditions for skin-PAMPA measurements." ADMET and DMPK 8, no. 1 (2020): 16–28. http://dx.doi.org/10.5599/admet.761.

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In recent years, the parallel artificial membrane permeability assay (PAMPA) has been extended for prediction of skin permeation by developing an artificial membrane which mimics the stratum corneum structure, skin-PAMPA. In the present work, the different parameters affecting skin-PAMPA permeability, such as incubation time and stirring, have been studied to establish ideal assay conditions to generate quality data for a screening of active pharmaceutical ingredients (API) in early stage drug discovery. Another important parameter is membrane retention, which shows dependence on lipophilicity

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Sobhia, Masilamani Elizabeth, G. Siva Kumar, Antara Mallick, et al. "Computational and Biological Investigations on Abl1 Tyrosine Kinase: A Review." Current Drug Targets 22, no. 1 (2020): 38–51. http://dx.doi.org/10.2174/1389450121999201013152513.

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: Abl1 tyrosine kinase is a validated target for the treatment of chronic myeloid leukemia. It is a form of cancer that is difficult to treat and much research is being done to identify new molecular entities and to tackle drug resistance is-sues. In recent years, drug resistance of Abl1 tyrosine kinase has become a major healthcare concern. Second and third generation TKI reported better responses against the resistant forms, still they had no impact on long term survival pro-longation. New compounds derived from natural products and organic small molecule inhibitors can lay the foundation fo

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Karpiński, Tomasz M., Marek Kwaśniewski, Marcin Ożarowski, and Rahat Alam. "In silico studies of selected xanthophylls as potential candidates against SARS-CoV-2 targeting main protease (Mpro) and papain-like protease (PLpro)." Herba Polonica 67, no. 2 (2021): 1–8. http://dx.doi.org/10.2478/hepo-2021-0009.

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Summary Introduction: The main protease (Mpro) and the papain-like protease (PLpro) are essential for the replication of SARS-CoV-2. Both proteases can be targets for drugs acting against SARS-CoV-2. Objective: This paper aims to investigate the in silico activity of nine xanthophylls as inhibitors of Mpro and PLpro. Methods: The structures of Mpro (PDB-ID: 6LU7) and PLpro (PDB-ID: 6W9C) were obtained from RCSB Protein Data Bank and developed with BIOVIA Discovery Studio. Active sites of proteins were performed using CASTp. For docking the PyRx was used. Pharmacokinetic parameters of ADMET wer

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AHMED, SHIEK S. S. J., A. AHAMEETHUNISA, and WINKINS SANTOSH. "QSAR AND PHARMACOPHORE MODELING OF 4-ARYLTHIENO [3, 2-d] PYRIMIDINE DERIVATIVES AGAINST ADENOSINE RECEPTOR OF PARKINSON'S DISEASE." Journal of Theoretical and Computational Chemistry 09, no. 06 (2010): 975–91. http://dx.doi.org/10.1142/s0219633610006146.

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A series of 47, 4-arylthieno[3, 2-d] pyrimidine derivatives was subjected to quantitative structure-antiparkinson activity relationships (QSAR) studies to evaluate the antagonist activity towards both adenosine A1 and adenosine A2A targets in Parkinson's drug discovery. QSAR models were derived with the aid of genetic function approximation (GFA) technique using descriptors to make connections between structural parameters and antiparkinson's activity followed by ADMET analysis and pharmacophore model generation. QSAR model was assessed using a test set of 12 compounds for A1 (r2 pred = 0.961)

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Dhiraj, Kumar, and Bhagat Sanjana. "In-silico study of some natural plant phyto-compounds for the identification of novel potent cholinesterase inhibitors against Alzheimer's Disease." World Journal of Advanced Research and Reviews 12, no. 3 (2021): 243–50. https://doi.org/10.5281/zenodo.5804883.

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The main aim of this study is to identify inhibitory binding potent of the available commercially alkaloids, against the crystal structure of acetylcholinesterase (AChE) protein by in silico studies. The inhibitory data of the compounds should be compared with the internal ligand as well as standard AChE inhibitor Aricept (which is used for the treatment of all stages of Alzheimer’s disease). AutoDock 4.0 is used for the docking study, conformational orientation site analysis, and, with the help of docking, we have calculated parameters like binding energy and inhibition constant. Dockin

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Gupta, Moti Lal. "Pharmacokinetic and ADMET Properties of Bio Actives from Catharanthus roseus and its Associated Molecular Docking Against Thioredoxin-Interacting Protein and Protein Tyrosine Phosphatase 1B for Management of Type 2 Diabetes." Bioscience Biotechnology Research Communications 17, no. 2 (2024): 108–16. http://dx.doi.org/10.21786/bbrc/17.2.9.

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Catharanthus roseus Linn., often known as Shadabahar, is a medicinal herb whose leaf extract has traditionally been used to prevent type 2 diabetes. The study’s objectives were to identify lead small molecules as diabetic medications phytocompounds using molecular docking, as well as to determine the bioactive pharmacokinetics of plants and ADMET (absorption–distribution–metabolism–excretion–toxicity) characteristics. In silico analysis of ADMET properties of four phytocompounds and a common synthetic medicine using PkCSM software, as well as receptor-ligand binding energy along with interacti

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Gupta, Aditya, Indu Saxena, Syed Mohammed Ejaz, Divyanshi Mishra, and Preeti Yadav. "Investigations on the Synergistic Effects of Ionic Surfactants on Atenolol using Ultrasonics, Molecular Docking and ADMET Techniques." Asian Journal of Chemistry 37, no. 4 (2025): 779–88. https://doi.org/10.14233/ajchem.2025.33337.

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Among the various ailments, cardiovascular diseases are particularly notable, requiring complex medication procedures that frequently come with unwanted side effects. β-Blockers cardiovascular drugs are in high usage due to cardiovascular diseases. Therefore, the present investigation explores an encouraging approach to improve the solubilization, drug delivery and excretion characteristics of the β-blocker drugs atenolol through a strategy derived from surfactants. The investigation focuses on the interaction between sodium dodecyl sulphate (SDS) and cetyltrimethylammonium bromide (CTAB) with

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Jug, Mario, Anita Hafner, Jasmina Lovrić, et al. "In vitro dissolution/release methods for mucosal delivery systems." ADMET and DMPK 5, no. 3 (2017): 173. http://dx.doi.org/10.5599/admet.5.3.425.

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<p class="PaperKeywordTitle">In vitro dissolution/release tests are an indispensable tool in the drug product development, its quality control and the regulatory approval process. Mucosal drug delivery systems are designed to provide both local and systemic drug action following ocular, nasal, oromucosal, vaginal or rectal administration. They exhibit significant differences in formulation design, physicochemical characteristics and drug release properties. Therefore it is not possible to devise a single method which would be suitable for release testing of such versatile and complex dos

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Abrami, Michela, Gianluca Chiarappa, Rossella Farra, Gabriele Grassi, Paolo Marizza, and Mario Grassi. "Use of low-field NMR for the characterization of gels and biological tissues." ADMET and DMPK 6, no. 1 (2018): 34. http://dx.doi.org/10.5599/admet.6.1.430.

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The focus of this paper is on the theoretical interpretation of Low Field Nuclear Magnetic Resonance (LF-NMR) data regarding hydrogels architecture and on the most interesting applications of LF-NMR presented by this research group at the 6<sup>th</sup> IAPC Symposium held in Zagreb (HR) on September 2017. Particular attention is devoted to the determination of the mesh size distribution of gels polymeric network and the determination of the pore size distribution of microporous systems such as scaffolds, bones, and porous gels. In addition, we report on a very recent application o

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Silva, Lucas M. N., Wilza W. M. França, Victor H. B. Santos, et al. "Plumbagin: A Promising In Vivo Antiparasitic Candidate against Schistosoma mansoni and In Silico Pharmacokinetic Properties (ADMET)." Biomedicines 11, no. 9 (2023): 2340. http://dx.doi.org/10.3390/biomedicines11092340.

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Schistosomiasis, a potentially fatal chronic disease whose etiological agents are blood trematode worms of the genus Schistosoma spp., is one of the most prevalent and debilitating neglected diseases. The treatment of schistosomiasis depends exclusively on praziquantel (PZQ), a drug that has been used since the 1970s and that already has reports of reduced therapeutic efficacy, related with the development of Schistosoma-resistant or -tolerant strains. Therefore, the search for new therapeutic alternatives is an urgent need. Plumbagin (PLUM), a naphthoquinone isolated from the roots of plants

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