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Journal articles on the topic 'ADME (absorption'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Jyoti V. Mali, Jyoti V. Mali, Pratibha R. Adnaik Pratibha R. Adnaik, and Rahul S. Adnaik Rahul S. Adnaik. "Computational ADME Modeling of Selected Terpenoids Using Swiss ADME." International Journal of Pharmaceutical Research and Applications 10, no. 3 (2025): 1704–16. https://doi.org/10.35629/4494-100317041716.

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Terpenoids, a large and diverse class of naturally occurring organic compounds, have shown significant therapeutic potential, including antimicrobial, anticancer, and anti-inflammatory properties. However, the pharmacokinetic behavior of terpenoids, particularly their absorption, distribution, metabolism, and excretion (ADME) profiles, remains a critical factor in their drug development process. Computational ADME modeling has emerged as a powerful tool for earlystage screening of bioactive compounds, enabling the efficient prediction of pharmacokinetic properties and drug-likeness. This revie

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Katole, Ravindra Madhukar, Mukesh Kumar Sharma, and Chetan Kumar Joshi. "PREDICTION OF BIOLOGICAL ACTIVITIES OF A. SQUAMOSA BIOACTIVE COMPOUNDS BY-SILICO DESIGN." Journal of Advanced Scientific Research 12, no. 03 (2021): 119–23. http://dx.doi.org/10.55218/jasr.202112316.

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Annona squamosa L. belongs to the Annonaceae family and is one of the basic dietary plants with edible fruits and is called "custard apple. The aim of our study was to carry out to PASS Predication investigate potential Prediction of Activity Spectra for phytoconstituents from Alpinia calcarata namely Acetogenins, Isoquinoline, Quercetin 3 Oglucoside, phenanthrene and Anoreticuin towards many deasease. Server based in silico pass prediction of the compounds was performed. Selected phytochemicals were also analyzed for ADME/T properties using the ADMET protocol. Among a wide range of predicting

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Bououden, Walid, and Yacine Benguerba. "Designing, Cytotoxic Evaluation, Molecular Docking and in Silico Pharmacokinetic Prediction of New Hydrocortisone Derivatives as Anti-Asthmatics Drugs." Journal of Drug Delivery and Therapeutics 10, no. 4 (2020): 8–16. http://dx.doi.org/10.22270/jddt.v10i4.4128.

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A series of new 20 corticosteroids were subjected to molecular property prediction. The Molecular, Physicochemical, and Biological properties were determined using Molinspiration Cheminformatics software. These compounds were further subjected to Toxicity Predictions using the Osiris Software. The calculated drug-related properties of the designed molecules were similar to those found in most marketed drugs. Amongst the proposed molecules, fourteen promising candidates can be considered as promising structures for the synthesis of new and more effective anti-asthmatic drugs. Result indicates t

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Khare, Soumya, Tanushree Chatterjee, Shailendra Gupta, and Patel Ashish. "Bioavailability predictions, pharmacokinetics and drug-likeness of bioactive compounds from Andrographis paniculata using Swiss ADME." MGM Journal of Medical Sciences 10, no. 4 (2023): 651–59. http://dx.doi.org/10.4103/mgmj.mgmj_245_23.

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Abstract Background: Earlier research on Andrographis paniculata focused on documenting their bioactive compounds profiles and traditional use. Before making a drug-like substance prediction using information from in silico experimental models, the current work aimed to examine and analyze the ADMET properties. This study assessed the drug-likeness and ADMET characteristics of bioactive compounds from A. paniculata. Materials and Methods: The current study will be the first to use the free online tool Swiss ADME to report the ADME characteristics of A. paniculata. The ADME properties of 10 bio

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Ravi, Kumar K. 1. *. Archana Giri 1. Rama Rao Nadendla 2. "INSILICO ADME PROFILING OF CDK9 INHIBITORS." Journal of Scientific Research in Pharmacy 7, no. 3 (2018): 30–34. https://doi.org/10.5281/zenodo.1207094.

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<strong><em>ABSTRACT</em></strong> <strong><em>S</em></strong><em>everal drug targets have been identified in fighting against cancer. Inhibition of Cell cycle is one of the strategies used in anti-cancer research.   CDKs [Cyclin Dependent Kinases] were found to be one of the promising drug targets. This work aims to find a potential molecule to inhibit CDKs that are involved in cell cycle progression. CDK 9 was chosen as potential drug target for cancer.  Virtual screening was carried out against CDK 9 protein using Molecular Docking tools with molecules from ZINC database. Mol

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Asghar, Saira, and Rabia Iqtadar. "IN SILICO PHARMACOKINETIC PROFILING OF TRYPTAMINE DERIVATIVES BY SWISSADME AND ADMETSAR." Hamdard Journal of Pharmacy 2, no. 2 (2022): 34–40. http://dx.doi.org/10.61744/hjp.v2i2.54.

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Profiling of different pharmacokinetic parameters like the absorption, distribution, metabolism, and elimination known as ADME properties of drug molecules during initial phase of drug development might be beneficial in selection of molecules with less adverse ADME characteristics. ADME screening by in vivo testing is very time consuming, costly, and includes the animals. On the other hand, in silico ADME investigation is cheaper, better and offers correct results rapidly. In the current research study, the in-silico methods, namely SwissADME and admetSAR were used for brief and complete ADME

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Mishra, Shweta, and Rashmi Dahima. "IN VITRO ADME STUDIES OF TUG-891, A GPR-120 INHIBITOR USING SWISS ADME PREDICTOR." Journal of Drug Delivery and Therapeutics 9, no. 2-s (2019): 366–69. http://dx.doi.org/10.22270/jddt.v9i2-s.2710.

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Predicting the absorption, distribution, metabolism and elimination (ADME) profile of drug candidates before their synthesis, in the early stage of drug discovery, could help in selecting candidates with the less critical ADME profile. In vivo ADME assessment is found to be costly, time consuming and involve the lives of animals, so the in vitro ADME analysis is better, cheaper and provides accurate results quickly. TUG-891 is a GPR-120 inhibitor under clinical trials. The aim of the present study is to predict the in vitro ADME studies of TUG-891, to know the expected outcome of the clinical

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Li, Sanwang, Balázs Klencsár, Lieve Balcaen, Filip Cuyckens, Frederic Lynen, and Frank Vanhaecke. "A pre-column derivatization method allowing quantitative metabolite profiling of carboxyl and phenolic hydroxyl group containing pharmaceuticals in human plasma via liquid chromatography-inductively coupled plasma-tandem mass spectrometry (LC-ICP-MS/MS)." Journal of Analytical Atomic Spectrometry 33, no. 2 (2018): 274–82. http://dx.doi.org/10.1039/c7ja00385d.

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9

Landberg, Rikard, Claudine Manach, Frederiek-Maarten Kerckhof, et al. "Future prospects for dissecting inter-individual variability in the absorption, distribution and elimination of plant bioactives of relevance for cardiometabolic endpoints." European Journal of Nutrition 58, S2 (2019): 21–36. http://dx.doi.org/10.1007/s00394-019-02095-1.

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Abstract Purpose The health-promoting potential of food-derived plant bioactive compounds is evident but not always consistent across studies. Large inter-individual variability may originate from differences in digestion, absorption, distribution, metabolism and excretion (ADME). ADME can be modulated by age, sex, dietary habits, microbiome composition, genetic variation, drug exposure and many other factors. Within the recent COST Action POSITIVe, large-scale literature surveys were undertaken to identify the reasons and extent of inter-individual variability in ADME of selected plant bioact

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Shah, Rashmi. "Pharmacokinetics: Drug absorption, distribution, metabolism, and excretion (ADME)." Pharma Innovation 8, no. 1 (2019): 865–69. http://dx.doi.org/10.22271/tpi.2019.v8.i1n.25492.

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Guma, Natalia, Andreea Nastase, Marilena Motoc, and Speranta Avram. "Bioinformatics Study Applied to the Pharmacokinetic Profile of Chitosan and its Derivatives with Biomedical Applicability." Revista de Chimie 71, no. 6 (2020): 261–66. http://dx.doi.org/10.37358/rc.20.6.8191.

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The N-acetyl group attached to monomeric glucosamine monomer units of chitin confers an extremely low solubility, which makes chitin difficult to process and therefore limiting its medical potential. In order to be used as a drug administration system in the body, it is important to know about the pharmacokinetic profiles of chitosan and its derivatives, more specifically about ADME-Tox profiles (absorption, distribution, metabolism, excretion, and toxicology). Through cheminformatics and bioinformatics tools, ADMET is identifying, a set of pharmacokinetic characteristics, such as absorption,

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Komura, Hiroshi, Reiko Watanabe, and Kenji Mizuguchi. "The Trends and Future Prospective of In Silico Models from the Viewpoint of ADME Evaluation in Drug Discovery." Pharmaceutics 15, no. 11 (2023): 2619. http://dx.doi.org/10.3390/pharmaceutics15112619.

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Drug discovery and development are aimed at identifying new chemical molecular entities (NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma concentrations of NCEs are a biomarker of their efficacy and are governed by pharmacokinetic processes such as absorption, distribution, metabolism, and excretion (ADME). Poor ADME properties of NCEs are a major cause of attrition in drug development. ADME screening is used to identify and optimize lead compounds in the drug discovery process. Computational models predicting ADME properties have been developed with evol

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Liu, Ke, Xiangyan Sun, Lei Jia, et al. "Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction." International Journal of Molecular Sciences 20, no. 14 (2019): 3389. http://dx.doi.org/10.3390/ijms20143389.

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Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug discovery. Conventionally, these tasks, together with other chemical property predictions, rely on domain-specific feature descriptors, or fingerprints. Following the recent success of neural networks, we developed Chemi-Net, a completely data-driven, domain knowledge-free, deep learning method for ADME property prediction. To compare the relative performance of Chemi-Net with Cubist, one of the popular machine learning programs used by Amgen, a large-scale ADME property prediction study was performed on-s

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Rietjens, Ivonne M. C. M., Bożena Tyrakowska, Suzanne J. P. L. van den Berg, Ans E. M. F. Soffers, and Ans Punt. "Matrix-derived combination effects influencing absorption, distribution, metabolism and excretion (ADME) of food-borne toxic compounds: implications for risk assessment." Toxicology Research 4, no. 1 (2015): 23–35. http://dx.doi.org/10.1039/c4tx00081a.

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15

Bhondwe, Rahul, Nishant Nandkhile, and Sachin Vanpure. "In Silico ADME/ Tox profile of tetrasubstitutedazadipyrrins." Journal of Ultra Chemistry 18, no. 2 (2022): 21–23. http://dx.doi.org/10.22147/juc/180201.

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We have explored the ADME (Absorption, Distribution, Metabolism and Excretion) profile of eight different derivatives of tetrasubstitutedaza-dipyrrins. Compound 1-9 are screened with the help of onlinewebtoolSwissADME. Studies were performed for pharmacokinetic, lipophilicity, water solubility, bioavailability and drug likeness properties. Compound 9 found to a optimum among all the compounds under investigation.

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Geerts, Tessy, and Yvan Vander Heyden. "In Silico Predictions of ADME-Tox Properties: Drug Absorption." Combinatorial Chemistry & High Throughput Screening 14, no. 5 (2011): 339–61. http://dx.doi.org/10.2174/138620711795508359.

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Schroeter, Hagen. "FLAVANOLS AND PROCYANIDINS: ABSORPTION, DISTRIBUTION, METABOLISM AND EXCRETION [ADME]." Free Radical Biology and Medicine 53 (November 2012): S12. http://dx.doi.org/10.1016/j.freeradbiomed.2012.10.023.

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Mirzaev, Karin B., Denis S. Fedorinov, Dmitry V. Ivashchenko, and Dmitry A. Sychev. "ADME pharmacogenetics: future outlook for Russia." Pharmacogenomics 20, no. 11 (2019): 847–65. http://dx.doi.org/10.2217/pgs-2019-0013.

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This systematic review reflects the results of pharmacogenetic studies in the Russian Federation aimed at studying the genes involved in the drug biotransformation system. The works of Russian researchers found by us are mostly devoted to microsomal liver oxidation enzymes (metabolism) and membrane transporter systems (absorption and excretion). This review presents population-ethnic and associative clinical studies on the genes of the CYP450 system, noncytochrome oxidation enzymes ( SULT1A1, CES1), membrane transporter system genes ( ABCB1, SLCO1B1) and warfarin biotransformation enzymes ( VK

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Bang, Dongmin, Juyeon Kim, Haerin Song, and Sun Kim. "ADME-drug-likeness: enriching molecular foundation models via pharmacokinetics-guided multi-task learning for drug-likeness prediction." Bioinformatics 41, Supplement_1 (2025): i352—i361. https://doi.org/10.1093/bioinformatics/btaf259.

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Abstract Summary Recent breakthroughs in AI-driven generative models enable the rapid design of extensive molecular libraries, creating an urgent need for fast and accurate drug-likeness evaluation. Traditional approaches, however, rely heavily on structural descriptors and overlook pharmacokinetic (PK) factors such as absorption, distribution, metabolism, and excretion (ADME). Furthermore, existing deep-learning models neglect the complex interdependencies among ADME tasks, which play a pivotal role in determining clinical viability. We introduce ADME-DL (drug likeness), a novel two-step pipe

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Deb, Subrata, Robert Hopefl, Anthony Allen Reeves, and Dena Cvetkovic. "ADME Gene-Related Pharmacogenomic Labeling of FDA-Approved Drugs: Comparison with Clinical Pharmacogenetics Implementation Consortium (CPIC) Evidence Levels." Medicines 11, no. 3 (2024): 6. http://dx.doi.org/10.3390/medicines11030006.

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Pharmacogenomics (PGx) can facilitate the transition to patient-specific drug regimens and thus improve their efficacy and reduce toxicity. The aim of this study was to evaluate the overlap of PGx classification for drug absorption, distribution, metabolism, and elimination (ADME)-related genes in the U.S. Food and Drug Administration (FDA) PGx labeling and in the Clinical Pharmacogenetics Implementation Consortium (CPIC) database. FDA-approved drugs and PGx labeling for ADME genes were identified in the CPIC database. Drugs were filtered by their association with ADME (pharmacokinetics)-relat

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Chaves de Jesus, Pamela, Deise Maria Rego Rodrigues Silva, Pedro Henrique Macedo Moura, et al. "The In Vitro Pharmacokinetics of Medicinal Plants: A Review." Pharmaceuticals 18, no. 4 (2025): 551. https://doi.org/10.3390/ph18040551.

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Background: This review examines in vitro techniques for characterizing the pharmacokinetics of medicinal plants, focusing on their role in understanding absorption, distribution, metabolism, and excretion (ADME). The diverse bioactive compounds in medicinal plants highlight the need for robust pharmacokinetic evaluations to ensure their safety and efficacy. Objectives: The objectives were to identify and analyze in vitro techniques applied to medicinal plants’ pharmacokinetics, addressing a gap in the literature. Methods: Studies were included based on predefined eligibility criteria: in vitr

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TRIPATHI, AJAY KUMAR, RAHUL KUMAR VISHWAKARMA, RESHU JOHARI, et al. "Synthesis, Molecular Docking and Absorption, Distribution, Metabolism, Excretion Prediction of Novel Schiff Base of Hybrid Heterocyclic Analogs and Evaluation of their Antimicrobial Properties." JOURNAL OF ENVIRONMENT AND BIO-SCIENCE 39, no. 01 (2025): 155. https://doi.org/10.59467/jebs.2025.39.155.

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A novel series of hybrid derivatives 2-(Substituted-phenyl)-3-(4'-((1-(5-(Substituted-phenyl)3-phenyl-4,5- dihydro-1H-pyrazol-1-yl) ethylidene) amino)-[1,1'-biphenyl]-4-yl) thiazolidin-4-one, bearing pyrazole (synthesized from chalcone) and thiazole ring (synthesized from Schiff base of various aromatic aldehydes) has been reported as strong antimicrobial drugs. The fact that all compounds fulfill the Lipinski rule of five, as well as their absorption, distribution, metabolism, excretion (ADME) profile, and biological outcomes, all point to them being a viable antimicrobial activity. The findi

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Kumaraswamy, Srinivasan, Geetha Arumugam, Ashok Kumar Pandurangan, Vasantha Srinivasan Prabhakaran, and RADHAKRISHNAN NARAYANASWAMY. "MOLECULAR DOCKING ANALYSIS OF ORGANIC ACIDS (OA) FROM HONEY AS MODULATORS OF HUMAN FERRITIN, TRANSFERRIN, AND HEPCIDIN." Journal of microbiology, biotechnology and food sciences 12, no. 5 (2023): e5743. http://dx.doi.org/10.55251/jmbfs.5743.

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Organic acids (OA) have been known to regulate both the availability and absorption of non-heme iron. Honey contains 0.57 % of organic acids (OA). These prompt us to carry out the present study, where fifty-three selected (honey) ligands were assessed on the docking behavior of human Ferritin, Transferrin, and Hepcidin using the PatchDock method. Furthermore, Molecular physicochemical and Absorption, Distribution, Metabolism, and Excretion (ADME) analyses were also carried out using Molinspiration and Swiss ADME online servers, respectively. Molecular Physico-chemical analysis has shown that a

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Hu, Dong Gui, Peter I. Mackenzie, Pramod C. Nair, Ross A. McKinnon, and Robyn Meech. "The Expression Profiles of ADME Genes in Human Cancers and Their Associations with Clinical Outcomes." Cancers 12, no. 11 (2020): 3369. http://dx.doi.org/10.3390/cancers12113369.

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ADME genes are a group of genes that are involved in drug absorption, distribution, metabolism, and excretion (ADME). The expression profiles of ADME genes within tumours is proposed to impact on cancer patient survival; however, this has not been systematically examined. In this study, our comprehensive analyses of pan-cancer datasets from the Cancer Genome Atlas (TCGA) revealed differential intratumoral expression profiles for ADME genes in 21 different cancer types. Most genes also showed high interindividual variability within cancer-specific patient cohorts. Using Kaplan-Meier plots and l

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Isvoran, Adriana, Alecu Aurel Ciorsac, and Vasile Ostafe. "ADME-Tox profiling of some water soluble chitosan derivatives." ADMET and DMPK 5, no. 3 (2017): 192. http://dx.doi.org/10.5599/admet.5.3.423.

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Within this study we use a few computational tools for predicting absorption, distribution, metabolism, excretion and toxicity (ADME-Tox), pharmacokinetics profiles, toxic/adverse effects, carcinogenicity, cardiotoxicity and endocrine disruption of some of low molecular weight water soluble derivatives of chitosan that are used in wound healing. Investigated compounds do not possess drug-like properties, their pharmacokinetics profiles reveal poor gastrointestinal absorption and low skin penetration. Chitosan derivatives cannot pass the blood-brain barrier and they are not able to inhibit the

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K., Sony Jacob, and Swastika Ganguly. "A BATTLE AGAINST AIDS: NEW PYRAZOLE KEY TO AN OLDER LOCK-REVERSE TRANSCRIPTASE." International Journal of Pharmacy and Pharmaceutical Sciences 8, no. 11 (2016): 75. http://dx.doi.org/10.22159/ijpps.2016v8i11.12634.

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Objective: The reason for the failure of most of the anti-HIV drugs are their poor pharmacokinetics, the poor risk to benefit ratio and the drug resistance. With the objective of developing newer pyrazole scaffolds for effective treatment of HIV, binding mode analysis of designing ligands with the HIV-1RT protein and prediction of key ADME and toxicity parameters of the compounds was in an area of interest.Methods: In this study, molecular docking studies and ADME-T studies were carried out in designing of some novel pyrazole analogs. The protein (PDB ID: 1RT2) was prepared using the Protein P

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Menestrina, Luca, Raquel Parrondo-Pizarro, Ismael Gómez, Ricard Garcia-Serna, Scott Boyer, and Jordi Mestres. "Refined ADME Profiles for ATC Drug Classes." Pharmaceutics 17, no. 3 (2025): 308. https://doi.org/10.3390/pharmaceutics17030308.

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Background: Modern generative chemistry initiatives aim to produce potent and selective novel synthetically feasible molecules with suitable pharmacokinetic properties. General ranges of physicochemical properties relevant for the absorption, distribution, metabolism, and excretion (ADME) of drugs have been used for decades. However, the therapeutic indication, dosing route, and pharmacodynamic response of the individual drug discovery program may ultimately define a distinct desired property profile. Methods: A methodological pipeline to build and validate machine learning (ML) models on phys

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Oduselu, Gbolahan O., Olayinka O. Ajani, Yvonne U. Ajamma, Benedikt Brors, and Ezekiel Adebiyi. "Homology Modelling and Molecular Docking Studies of Selected Substituted Benzo[d]imidazol-1-yl)methyl)benzimidamide Scaffolds on Plasmodium falciparum Adenylosuccinate Lyase Receptor." Bioinformatics and Biology Insights 13 (January 2019): 117793221986553. http://dx.doi.org/10.1177/1177932219865533.

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Plasmodium falciparum adenylosuccinate lyase ( PfADSL) is an important enzyme in purine metabolism. Although several benzimidazole derivatives have been commercially developed into drugs, the template design as inhibitor against PfADSL has not been fully explored. This study aims to model the 3-dimensional (3D) structure of PfADSL, design and predict in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) of 8 substituted benzo[ d]imidazol-1-yl)methyl)benzimidamide compounds as well as predict the potential interaction modes and binding affinities of the designed ligands

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Rani, Nidhi, Randhir Singh та Praveen Kumar. "Molecular Modeling Study for the Evaluation of Natural Compounds as Potential Lanosterol 14α-demethylase Inhibitors". Letters in Drug Design & Discovery 19, № 5 (2022): 459–71. http://dx.doi.org/10.2174/1570180818666211027114007.

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Background: Candida albicans is one of the most important causes of fatal fungal infections. Ergosterol, the main sterol in the fungal cell membrane, is the resultant product of Lanosterol in the presence of the enzyme Lanosterolα-demethylase (Cytochrome P450DM). This enzyme is the target enzyme of azole antifungal agents. Aim: To evaluate the antifungal potency of some of the natural compounds via molecular modeling and Absorption, Distribution, Metabolism and Excretion (ADME) study. Method: The study involved the selection and modeling of the target enzyme, followed by the refinement of the

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Wu, Xiang, Jing Wang, Lory Tan, et al. "In Vitro ADME Profiling Using High-Throughput RapidFire Mass Spectrometry." Journal of Biomolecular Screening 17, no. 6 (2012): 761–72. http://dx.doi.org/10.1177/1087057112441013.

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Early assessment of absorption, distribution, metabolism, and excretion (ADME) properties of drug candidates has become an essential component of modern drug discovery. ADME characterization is important in identifying compounds early that are likely to fail in later clinical development because of suboptimal pharmacokinetic properties or undesirable drug-drug interactions. Proper utilization of ADME results, meanwhile, can prioritize candidates that are more likely to have good pharmacokinetic properties and also minimize potential drug-drug interactions. By integrating a RapidFire system wit

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Wang, Yulan, Jing Xing, Yuan Xu, et al. "In silico ADME/T modelling for rational drug design." Quarterly Reviews of Biophysics 48, no. 4 (2015): 488–515. http://dx.doi.org/10.1017/s0033583515000190.

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AbstractIn recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and toxicity (T) modelling as a tool for rational drug design has received considerable attention from pharmaceutical scientists, and various ADME/T-related prediction models have been reported. The high-throughput and low-cost nature of these models permits a more streamlined drug development process in which the identification of hits or their structural optimization can be guided based on a parallel investigation of bioavailability and safety, along with activity. However, the effectiveness of these

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Luo, Lianxiang, Ai Zhong, Qu Wang, and Tongyu Zheng. "Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products." Marine Drugs 20, no. 1 (2021): 29. http://dx.doi.org/10.3390/md20010029.

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Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way to mobilize the immune system to fight cancer. Method: 52,765 marine natural products were screened against PD-L1(PDBID: 6R3K). To identify natural compounds, a structure-based pharmacophore model was generated, following by virtual screening and molecular docking. Then, the absorption, distribution, metabolism, and excretion (ADME) test was c

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Mohanty, Swaraj, Soumya Lipsa Rath, Poornima Sharma, and Yasmin Ahmad. "An Evidence of Drug Repurposing for COVID-19 Pandemic Based on <i>In silico</i> Investigation from Phenolic Derivatives of Silybum Marianum Against SARS-Cov-2 Proteins." OBM Genetics 07, no. 03 (2023): 1–17. http://dx.doi.org/10.21926/obm.genet.2303186.

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The outbreak of coronavirus disease-2019 (COVID-19) had a striking impact on the worldwide healthcare system within a very short period. The availability of a large number of clinical data on SARS-CoV-2, conventional precautionary majors, and treatment strategies with the existing therapeutic antiviral drug molecules also fails to control progression and disease transmission among the population. Hence, we implemented pharmacoinformatics approaches to facilitate the drug discovery by repurposing naturally available therapeutic molecules as an effective intervention. The major phenolic derivati

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Gunjal, A., and S. Katti. "Design and in silico Evaluation of Some Pyridine Derivatives for Antihypertensive Activity." Asian Journal of Organic & Medicinal Chemistry 6, no. 3 (2021): 217–21. http://dx.doi.org/10.14233/ajomc.2021.ajomc-p337.

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A novel series of 2,4,6-trisubstituted 1,4-dihydropyridine derivatives was designed and utilized for the computational studies for predicting absorption, distribution metabolism, elimination (ADME), pharmacological profile, toxicity and molecular docking of these derivatives. Some of the derivatives were found to have significant antihypertensive activity without toxicity.

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Moss, Darren M., Marco Siccardi, David J. Back, and Andrew Owen. "Predicting intestinal absorption of raltegravir using a population-based ADME simulation." Journal of Antimicrobial Chemotherapy 68, no. 7 (2013): 1627–34. http://dx.doi.org/10.1093/jac/dkt084.

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Widiyarti, Galuh, Andini Sundowo, Megawati Megawati, and Teni Ernawati. "Synthesis, Characterization, Anticancer and In Silico ADME Properties of Caproic Acid Derivatives against P388 Cancer Cell Lines." Indonesian Journal of Pharmaceutical Science and Technology 1, no. 2 (2019): 1. http://dx.doi.org/10.24198/ijpst.v1i2.20192.

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The in-silico properties of absorption, distribution, metabolism, and excretion (ADME) and drugs likeness of caproic acid ester derivativeswere evaluated. The esterification of caproic acid from palm kernel oil with sitronelol and geraniol from citronella oil has been carried out using base (NaOH) catalyst. The cytotoxicity of ester compounds were also tested against P388 murine leukemia cancer cell lines using MTT method. Analysis of the ester productswere carried outusing spectroscopic (IR, MS and 1H-NMR) methods, which were confirmed that the desired compounds were successfully synthesized.

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Michiba, Kazuyoshi, Kengo Watanabe, Tomoki Imaoka, and Daisuke Nakai. "Recent Advances in the Gastrointestinal Complex in the Vitro Model for ADME Studies." Pharmaceutics 16, no. 1 (2023): 37. http://dx.doi.org/10.3390/pharmaceutics16010037.

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Intestinal absorption is a complex process involving the permeability of the epithelial barrier, efflux transporter activity, and intestinal metabolism. Identifying the key factors that govern intestinal absorption for each investigational drug is crucial. To assess and predict intestinal absorption in humans, it is necessary to leverage appropriate in vitro systems. Traditionally, Caco-2 monolayer systems and intestinal Ussing chamber studies have been considered the ‘gold standard’ for studying intestinal absorption. However, these methods have limitations that hinder their universal use in

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Maver, Tina, Boštjan Vihar, and Uroš Maver. "A narrative review of ADME testing platforms." Acta Medico-Biotechnica 17, no. 2 (2024): 9–17. https://doi.org/10.18690/actabiomed.275.

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Background: Significant progress has been made in absorption, distribution, metabolism, excretion (ADME) models, but the creation of platforms that reduce animal testing and research costs is still challenging. The increasing complexity of pharmacokinetic interactions underscores the need for reliable, reproducible ADME models, which are essential for drug development and safety to prevent serious clinical complications and hospitalizations. Aims: This narrative review aimed to discuss multi-organ, function-based ADME platforms and evaluate recent developments in microphysiological systems (MP

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Kalaimathi, RV, K. Krishnaveni, M. Murugan, et al. "ADMET informatics of Tetradecanoic acid (Myristic Acid) from ethyl acetate fraction of Moringa oleifera leaves." Journal of Drug Delivery and Therapeutics 12, no. 4-S (2022): 101–11. http://dx.doi.org/10.22270/jddt.v12i4-s.5533.

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In-silico Computer-Aided Drug Design (CADD) often comprehends virtual screening (VS) of datasets of natural pharmaco-active compounds for drug discovery protocols. Plant Based Natural Products (PBNPs) still, remains to be a prime source of pharmaco-active compounds due to their unique chemical structural scaffolds and functionalities with distinct chemical characteristic feature from natural source that are much acquiescent to drug metabolism and kinetics. In the Post-COVID-Era number of publications pertaining to PBNPs and publicly accessible plant based natural product databases (PBNPDBs) ha

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Wan, Hong. "An Overall Comparison of Small Molecules and Large Biologics in ADME Testing." ADMET & DMPK 4, no. 1 (2016): 1. http://dx.doi.org/10.5599/admet.4.1.276.

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<p class="ADMETabstracttext">Biologics mainly monoclonal antibodies (mAbs) and antibody-drug conjugates (ADCs) as new therapeutics are becoming increasingly important biotherapeutics. This review is intended to provide an overall comparison between small molecules (SMs) and biologics or large molecules (LMs) concerning drug metabolism and pharmacokinetic (DMPK) or associated with absorption, distribution, metabolism and elimination (ADME) testing from pharmaceutical industry drug discovery and development points of view, which will help design and conduct relevant ADME testing for biolog

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Giannitrapani, Lydia, Francesca Di Gaudio, Melchiorre Cervello, et al. "Genetic Biomarkers of Sorafenib Response in Patients with Hepatocellular Carcinoma." International Journal of Molecular Sciences 25, no. 4 (2024): 2197. http://dx.doi.org/10.3390/ijms25042197.

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The identification of biomarkers for predicting inter-individual sorafenib response variability could allow hepatocellular carcinoma (HCC) patient stratification. SNPs in angiogenesis- and drug absorption, distribution, metabolism, and excretion (ADME)-related genes were evaluated to identify new potential predictive biomarkers of sorafenib response in HCC patients. Five known SNPs in angiogenesis-related genes, including VEGF-A, VEGF-C, HIF-1a, ANGPT2, and NOS3, were investigated in 34 HCC patients (9 sorafenib responders and 25 non-responders). A subgroup of 23 patients was genotyped for SNP

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Xiong, Guoli, Zhenxing Wu, Jiacai Yi, et al. "ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties." Nucleic Acids Research 49, W1 (2021): W5—W14. http://dx.doi.org/10.1093/nar/gkab255.

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Abstract Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that absorption, distribution, metabolism, excretion and toxicity (ADMET) should be evaluated as early as possible. In silico ADMET evaluation models have been developed as an additional tool to assist medicinal chemists in the design and optimization of leads. Here, we announced the release of ADMETlab 2.0, a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxic

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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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Kalajdzija, Natasa, Sanja Podunavac-Kuzmanovic, Dragoljub Cvetkovic, Lidija Jevric, and Strahinja Kovacevic. "Application of multiple linear regression analysis to predict antifungal activity of some benzimidazole derivatives using ADME parameters." Acta Periodica Technologica, no. 44 (2013): 239–47. http://dx.doi.org/10.2298/apt1344239k.

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In this study we were investigated the relationship between the antifungal activity of some benzimidazole derivatives and some absorption, distribution, metabolism and excretion (ADME) parameters. The antifungal activity of studied compounds against Saccharomyces cerevisiae was expressed as the minimal inhibitory concentration (MIC). A statistically significant quantitative structure-activity relationship (QSAR) model for predicting antifungal activity of the investigated benzimidazole derivatives against Saccharomyces cerevisiae was obtained by multiple linear regression (MLR) using ADME para

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Przybylla, Randy, Mathias Krohn, Marie-Luise Sellin, Marcus Frank, Stefan Oswald, and Michael Linnebacher. "Novel In Vitro Models for Cell Differentiation and Drug Transport Studies of the Human Intestine." Cells 12, no. 19 (2023): 2371. http://dx.doi.org/10.3390/cells12192371.

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The most common in vitro model for absorption, distribution, metabolism, and excretion (ADME) purposes is currently the Caco-2 cell line. However, clear differences in gene and protein expression towards the small intestine and an, at best, fair prediction accuracy of intestinal drug absorption restrict the usefulness of a model for intestinal epithelial cells. To overcome these limitations, we evaluated a panel of low-passaged patient-derived colorectal cancer cell lines of the HROC collection concerning similarities to small intestinal epithelial cells and their potential to predict intestin

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Awaness, Ayda, Rania Elkeeb, Sepehr Afshari, and Eman Atef. "The Pharmacokinetic Changes in Cystic Fibrosis Patients Population: Narrative Review." Medicines 12, no. 1 (2024): 1. https://doi.org/10.3390/medicines12010001.

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Cystic fibrosis (CF) is a rare genetic disorder commonly affecting multiple organs such as the lungs, pancreas, liver, kidney, and intestine. Our search focuses on the pathophysiological changes that affect the drugs’ absorption, distribution, metabolism, and excretion (ADME). This review aims to identify the ADME data that compares the pharmacokinetics (PK) of different drugs in CF and healthy subjects. The published data highlight multiple factors that affect absorption, such as the bile salt precipitation and the gastrointestinal pH. Changes in CF patients’ protein binding and body composit

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Xiong, Yi, Yanhua Qiao, Daisuke Kihara, Hui-Yuan Zhang, Xiaolei Zhu, and Dong-Qing Wei. "Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates." Current Drug Metabolism 20, no. 3 (2019): 229–35. http://dx.doi.org/10.2174/1389200219666181019094526.

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Background:Determination or prediction of the Absorption, Distribution, Metabolism, and Excretion (ADME) properties of drug candidates and drug-induced toxicity plays crucial roles in drug discovery and development. Metabolism is one of the most complicated pharmacokinetic properties to be understood and predicted. However, experimental determination of the substrate binding, selectivity, sites and rates of metabolism is time- and recourse- consuming. In the phase I metabolism of foreign compounds (i.e., most of drugs), cytochrome P450 enzymes play a key role. To help develop drugs with proper

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Nerkar, A. G., S. A. Ghone, and A. K. Thaker. "In SilicoScreening of the Library of Pyrimidine Derivatives as Thymidylate Synthase Inhibitors for Anticancer Activity." E-Journal of Chemistry 6, no. 3 (2009): 665–72. http://dx.doi.org/10.1155/2009/352717.

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We here report the virtual screening of several series of pyrimidine derivatives forin silicoThymidylate Synthase (TS) inhibition to arrive at possible potential inhibitors of TS with acceptable pharmacokinetic or ADME (Absorption, Distribution, Metabolism and Excretion) properties. Library of the molecules was constructed based upon structural modifications of pyrimidines nucleus. Structural modifications in descending order were performed for the series of pyrimidines,vizfrom pyrimidines with five membered heterocyclic ring to pyrimidines with four membered heterocyclic ring to simple pyrimi

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Ansari, Bushra, Haroon Khan, Muhammad Saeed Jan, et al. "Synthesis, Characterization, and Pharmacokinetic Studies of Thiazolidine-2,4-Dione Derivatives." Journal of Chemistry 2023 (January 16, 2023): 1–11. http://dx.doi.org/10.1155/2023/9462176.

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Various derivatives of thiazolidine-2,4-dione (C1–C5) were designed and synthesized by chemical reaction with 4-nitrobenzaldehyde using Knoevenagel reaction conditions which results in the reduction of nitro group to amine and further modification results in target compounds. The chemical structures of all the 2,4-thiazolidinedione derivatives have been elucidated by 1H and 13C NMR spectroscopy. These compounds were further characterized by in silico ADME (absorption, distribution, metabolism, and excretion) studies. The pharmacokinetic properties were assessed by SwissADME software. The in si

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Pham-The, Hai, Miguel Á. Cabrera-Pérez, Nguyen-Hai Nam, et al. "In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling." Current Topics in Medicinal Chemistry 18, no. 26 (2019): 2209–29. http://dx.doi.org/10.2174/1568026619666181130140350.

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One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substances with high intestinal absorption in human (HIA). For more than a decade, several in silico Caco-2 models have been made, applying a wide range of modeling techniques; nevertheless, their capacity for intestinal absorption extrapolation is still doubtful. There are three main problems related to the modest capacity of obtained models, including the existence of inter- and/or intra-laboratory variability of recollected data, the influence of the metabolism mechanism, and the inconsistent in vit

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