Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi by Divyapriya Karthikeyan, Sanjit Kumar, NS Jayaprakash

“…Both compounds underwent toxicity prediction and ADMET analysis, showing favorable drug-like properties, with compound 1615 emerging as the most promising inhibitor due to its optimal electronic energy and minimal chemical potential. …”
Get full text

Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study by Redouane Rebai, Luc Jasmin, Abdennacer Boudah

“…Further, the kinetic study showed that herbacetin and (-)-Epicatechin are reversible KAT-II inhibitors and exhibit a competitive inhibition mechanism. …”
Get full text

Chemical Constituents of the Bark of Zanthoxylum gilletii (Rutaceae) and Their In Vitro Antiplasmodial and Molecular Docking Studies by Liliane Clotilde Dzouemo, Gervais Mouthé Happi, Sikiru Akinyeye Ahmed, Willifred Dongmo Tekapi Tsopgni, Michael Nde Akuma, Shina Salau, Emmanuel Ngeufa Happi, Jean Duplex Wansi

“…Further recorded data from their ADMET study, as well as their chemotaxonomy, are also discussed herein. …”
Get full text

Virtual Screening, Toxicity Evaluation and Pharmacokinetics of Erythrina Alkaloids as Acetylcholinesterase Inhibitor Candidates from Natural Products by Permana A, Akili AWR, Hardianto A, Latip JB, Sulaeman AP, Herlina T

“…The top alkaloid, 8-oxoerymelanthine ( 128), was subjected to further analysis through molecular dynamics simulations, with the objective of evaluating its stability and interactions. In silico ADMET predictions were conducted to assess the pharmacokinetic properties. …”
Get full text

Association between parental education level and intelligence quotient of children referred to the mental healthcare system: a cross-sectional study in Poland by Urszula Sajewicz-Radtke, Ariadna Łada-Maśko, Michał Olech, Paweł Jurek, Łucja Bieleninik, Bartosz M. Radtke

“…We predefined IQ composite score (Full IQ Scale), as measured by the Stanford Binet 5 Intelligence Scale, Fifth Edition (SB-5) as the primary outcome; the remaining SB-5 composite scores were the secondary outcomes. …”
Get full text

GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition by Kurnia Fatwati, Asmawati Amin, Lenni Indriani, Rusdina Bte Ladju, Fuad Husain Akbar, Nurlindah Hamrun

“…These compounds with preeminent potential are 1H-Pyrazole, 1,5-dimethyl-; 9-Octadecenoic acid, (E)-; Hexadecanoic acid, methyl ester; 6-Octadecenoic acid and α-Tocopheryl acetate. Through ADMET prediction tests, these compounds exhibited better pharmacokinetics activity and non- toxic.…”
Get full text

PhyIndBC: Development of a machine learning tool for screening of potential breast cancer inhibitors from phytochemicalsGitHub by Agneesh Pratim Das, Subhash M. Agarwal

“…Further, to predict potential breast cancer inhibitors, ADMET adherent Natural Products (NPs) of plant origin (identified from the COCONUT database) were screened using the developed ML model. …”
Get full text

Antibacterial and Antioxidant Activities of Triterpenoids and Cyclic 1,7-Diarylheptanoids from the Stem Bark of Myrica salicifolia: A Combined Experimental and Computational Study by Abraham Dilnesa Gashaw, Kibrom Gebreheiwot Bedane, Taye B. Demissie, Japheth O. Ombito, Estifanos Ele Yaya, Mekonnen Abebayehu Desta

“…The lowest binding affinity for compound 7 was found to be −7.26 to −10.35 kcal/mol against PqsA protein of P. aeruginosa, pyruvate kinase (PK) enzyme of S. aureus, LuxS protein of S. pyogenes, and DNA gyrase B of E. coli, which showed better binding affinity compared to the standard drug ampicillin (−7.36 to −8.03 kcal/mol) and ciprofloxacin (−6.19 to −6.83 kcal/mol). In silico ADMET predictions revealed that compounds 3 and 8 met all the requirements for pharmacokinetic properties.…”
Get full text

An insight into the therapeutic impact of quinoxaline derivatives: Recent advances in biological activities (2020–2024) by Aly M. Waseem, Ranya Mohammed Elmagzoub, Mervat Mohammed Mazhar Abdelgadir, Areej Al Bahir, N.S. Abd EL-Gawaad, Ahmed S. Abdel-Samea, Devendra Pratap Rao, Konstantinos Kossenas, Stefan Bräse, Hamada Hashem

“…Advanced studies, including molecular docking and ADMET analyses, have further clarified their pharmacological profiles, optimizing their drug-like properties and bioavailability. …”
Get full text

Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

“…Employing the SMOTE oversampling strategy confirmed that the generated dataset mirrored the activity pattern of the original data. An ADMET analysis of twelve compounds indicated that most complied with Lipinski's rule of five, demonstrating favorable oral bioavailability and safety profiles, except for two compounds, luteolin7-O-(4″,6″-di-O-α-L-rhamno-pyranosyl)-β-D-glucopyranoside and apigenin-7-O-β-D-rutinoside, which exhibited low solubility. …”
Get full text

Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach by Sk Injamamul Islam, Sheikh Sunzid Ahmed, Sarower Mahfuj, Gunjan Das, Md. Mohaimenul Islam Tareq, Mazen Almehmadi, Mamdouh Allahyani, Naif Alsiwiehri, Partha Biswas, Md. Nazmul Hasan, Foysal Ahammad

“…The investigations included molecular docking, ADMET test, MD simulation, and MM/GBSA analysis to identify three lead seaweed drug-like compounds: BC008 (-8.9 kcal/mol), RL379 (-8.9 kcal/mol), and BC014 (-8.7 kcal/mol). …”
Get full text

Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease by Safar M. Alqahtani

“…The compounds also revealed good ADMET properties and followed all major rules of drug-likeness. …”
Get full text

Spor Bölümlerinde Öğrenim Gören Üniversite Öğrencilerinin Kişilik Özelliklerinin Ve Stresle Başa Çıkma Stillerinin Çeşitli Değişkenlere Göre İncelenmesi Investigation Personality A... by Meriç Eraslan

“…Katılımcıların kişilik özelliklerinin belirlenmesinde Benet-Martinez ve John (1998) tarafından geliştirilen Beş Faktör Kişilik Ölçeği kullanılmıştır. …”
Get full text

In Silico and In Vitro Inhibitory Activity of Indonesian Herbal Compound Extracts against SARS-COV-2 Recombinant Papain-Like Protease by Fairuz Andini Fatiningtyas, Riswanto Napitupulu, Amarila Malik, Is Helianti

“…The physicochemical characteristics affecting absorption, distribution, metabolism, excretion, and toxicity (ADMET) were determined using the pkCSM descriptor algorithm protocol. …”
Get full text

Computational and GC-MS screening of bioactive compounds from Thymus Vulgaris targeting mycolactone protein associated with Buruli ulcer by Muhammad Naveed, Imran Ali, Tariq Aziz, Ayesha Saleem, Zeerwah Rajpoot, Sameera Khaleel, Ayaz Ali Khan, Mitub Al-harbi, Thamer H. Albekairi

“…Among all compounds, gamma sitosterol and borneol showed the highest binding affinity − 7.7 kcal/mol. The ADMET analysis predicted that the compound borneol crosses the PGP + through the Blood Brain Barrier and gastrointestinal tract without violating Lipinski’s rule of 5 having high water solubility, and log p-value of 2.29. …”
Get full text

Barnehagens digitale praksis og bruk av digital teknologi i arbeid med de yngste (1–3 år): en sosiologisk orientert diskursanalyse by Trude Kyrkjebø

“…For barnehagebarn inkluderer det erfaringer med digital teknologi i en pedagogisk kontekst. …”
Get full text

Screening of Some Sulfonamide and Sulfonylurea Derivatives as Anti-Alzheimer’s Agents Targeting BACE1 and PPARγ by Ning Li, Yan Wang, Wensheng Li, Haiyan Li, Liu Yang, Jun Wang, Hazem A. Mahdy, Ahmed B. M. Mehany, Dareen A. Jaiash, Eman Y. Santali, Ibrahim H. Eissa

“…They were also docked into the binding site of BACE1. In addition, ADMET and physicochemical properties of these compounds were considered. …”
Get full text

Phenolic Compounds from Ocimum basilicum Revealed as Antibacterial by Experimental and Computational Screening-Based Studies against Oral Infections by Salsabila Aqila Putri, Euis Julaeha, Natsuko Kagawa, Dikdik Kurnia

“…The pharmacokinetics were predicted by ADMET analysis, and methyl caffeate (4) showed the best potential as a drug compound. …”
Get full text

Computational biology assisted exploration of phytochemicals derived natural inhibitors to block BZLF1 gene activation of Epstein–Bar virus in host by Muhammad Naveed, Muzamal Hussain, Tariq Aziz, Nimra Hanif, Nazia Kanwal, Arooj Arshad, Ayaz Ali Khan, Abdulrahman Alshammari, Metab Alharbi

“…Natural inhibitors were found in the literature and PubChem, tested with PyRx, and performed blind docking by using CB-Dock, then the top selected drug candidate from natural inhibitors was analyzed for possible drug development applications using preADMET, Molinspiration, and MD simulations. Density functional Theory analysis was executed to predict the transition energies and the reactivity. …”
Get full text

Chemical, Spectral, Biological, and Toxicological Studies of Some Benzene Derivatives Used in Pharmaceuticals: In Silico Approach by Emranul Kabir, M R O Khan Noyon, Md Rabiul Alam, Mr. Nasiruddin, Sajia Islam, Mahima Akter, Monir Uzzaman

“…All derivatives were predicted by ADMET to have improved pharmacokinetic properties and less acute oral toxicity. …”
Get full text