One-pot synthesis, computational chemical study, molecular docking, biological study, and in silico prediction ADME/pharmacokinetics properties of 5-substituted 1H-tetrazole derivatives by Ahmed El-Sewedy, Eman A. El-Bordany, Naglaa F. H. Mahmoud, Kholoud A. Ali, Sayed K. Ramadan

Get full text

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies by Mahadevamurthy Murali, Hittanahallikoppal Gajendramurthy Gowtham, Natarajamurthy Shilpa, Hemanth Kumar Naguvanahalli Krishnappa, Ana E. Ledesma, Anisha S. Jain, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Chandan Shivamallu, Shiva Prasad Kollur, Daniel Glossman-Mitnik

“…Pseudohypericin had a high affinity with the energy of −10.2 kcal/mol, demonstrating amino acid residual interactions with LEU141, GLU166, ARG188, and GLN192, followed by Hypericin (−10.1 kcal/mol). Moreover, the ADME (Absorption, Distribution, Metabolism and Excretion) analysis of Pseudohypericin and Hypericin recorded a low bioavailability (BA) score of 0.17 and violated Lipinski’s rule of drug-likeness. …”
Get full text

Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and molecular dynamics by Mohamed OUABANE, Kamal TABTI, Halima HAJJI, Mhamed ELBOUHI, Ayoub KHALDAN, Khalid ELKAMEL, Abdelouahid SBAI, Mohammed Aziz AJANA, Chakib SEKKATE, Mohammed BOUACHRINE, Tahar LAKHLIFI

Get full text

Bis-indole based triazine derivatives: Synthesis, characterization, in vitro β-glucuronidase anti-cancer and anti-bacterial evaluation along with in silico molecular docking and ADME analysis by Shoaib Khan, Wajid Rehman, Fazal Rahim, Rafaqat Hussain, Ahmad J. Obaidullah, Hadil Faris Alotaibi, Mohammed M. Alanazi, Muhammad Usman Khan, Yousaf Khan

Subjects: “…Molecular docking & ADME…”
Get full text

Pre-Pectoral One-Stage Breast Reconstruction with Anterior Coverage Using Superior Anterior Biological Acellular Dermal Matrix (ADM) and Inferior Anterior Dermal Sling Support by Andrea Sisti, Payam Sadeghi, Roberto Cuomo, Sonia M. Alvarez

Subjects: Get full text

Discovery of multitarget-directed small molecule inhibitors from Andrographis paniculata for Nipah virus disease therapy: Molecular docking, molecular dynamics simulation and ADME-Tox profiling by Manisha Mandal, Shyamapada Mandal

“…Furthermore, the A. paniculata phytocompounds displayed acceptable drug-likeness and ADME-Tox (absorption, distribution, metabolism, excretion, and toxicity) profiles. …”
Get full text

Molecular docking, QSAR, and ADME studies of some pyrrolo[1, 2-a] benzimidazole-based quinones as novel topoisomerase 2 beta (TOP2β) inhibitors by Rahul D. Jawarkar, Anam N. Khan, Dhanashri R. Bhagat, Pravin N. Khatale, Pramod V. Burakale, Saleemuddin Farooqui, Suraj N. Mali

“…Furthermore, A post-authorization safety study prediction (PASS) discovered that compounds may act as topoisomerase II inhibitors. Finally, ADME investigation reveals that compound 33 and scaffolds 6, 5, 1, and 23 may act as lead-like candidate for cancer treatment.…”
Get full text

Optimizing Acellular Dermal Matrix Integration in Heterologous Breast Reconstructive Surgery: Surgical Tips and Post-Operative Management by Glenda Caputo, Anna Scarabosio, Jacopo Di Filippo, Filippo Contessi Negrini, Roberta Albanese, Sebastiano Mura, Pier Camillo Parodi

Subjects: “…prepectoral reconstruction ADM…”
Get full text

Two adamantan-1-amine-based scaffolds: Synthesis, crystallographic synthons, TD/DFT calculations, in-depth molecular docking/ADME/T simulations, and shedding light on antibacterial/fungal activities by Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Burak Tüzün, Dipankar Sutradhar, Sourav Roy

Subjects: Get full text

Design, synthesis, anticancer evaluation, molecular docking and in silico ADME analysis of novel substituted 1,3,4-thiadazoloaryl incorporated pyrimidine-thiazole derivatives as propitious anticancer agents by Ramesh Boddiboyena, Gattu Sridhar, G. Nagendra Reddy, Nareshvarma Seelam, Monima Sarma, Deepti Kolli, Mura Reddy Gudisela

“…A novel library of 1,3,4-thiadazoloaryl based pyrimidine-thiazole derivatives (10a-j) was synthesized and their chemical structures were confirmed by 1HNMR, 13CNMR, and mass spectral data. in silico ADME studies have demonstrated that all these compounds have a good pharmacokinetic profile. …”
Get full text

Identification of potential antiviral lead inhibitors against SARS-CoV-2 main protease: Structure-guided virtual screening, docking, ADME, and MD Simulation based approach by Goverdhan Lanka, Revanth Bathula, Balaram Ghosh, Sarita Rajender Potlapally

Subjects: Get full text

Biological Evaluation and In Vitro Characterization of ADME Profile of In-House Pyrazolo[3,4-<i>d</i>]pyrimidines as Dual Tyrosine Kinase Inhibitors Active against Glioblastoma Multiforme by Federica Poggialini, Chiara Vagaggini, Annalaura Brai, Claudia Pasqualini, Emmanuele Crespan, Giovanni Maga, Cecilia Perini, Noemi Cabella, Lorenzo Botta, Francesca Musumeci, Maria Frosini, Silvia Schenone, Elena Dreassi

Subjects: Get full text

An in silico investigation of 1,2,4-triazole derivatives as potential antioxidant agents using molecular docking, MD simulations, MM-PBSA free energy calculations and ADME predictions by Yevhen Karpun, Sergiy Fedotov, Anastasiia Khilkovets, Yuriy Karpenko, Volodymyr Parchenko, Yana Klochkova, Yuliia Bila, Iryna Lukina, Natalia Nahorna, Volodymyr Nahornyi

“…One hundred and twelve compounds were subjected to semi-flexible molecular docking, which resulted in the selection of 23 substances based on binding energy for further ADME analysis. In addition, molecular dynamics studies of complexes with the best docking scores, reference complexes and apo-proteins were described in detail here. …”
Get full text

GC/MS Profiling, Antibacterial, Anti-Quorum Sensing, and Antibiofilm Properties of <i>Anethum graveolens</i> L. Essential Oil: Molecular Docking Study and In-Silico ADME Profiling by Emira Noumi, Iqrar Ahmad, Mohd Adnan, Abderrahmen Merghni, Harun Patel, Najla Haddaji, Nouha Bouali, Khulood Fahad Alabbosh, Siwar Ghannay, Kaïss Aouadi, Adel Kadri, Flavio Polito, Mejdi Snoussi, Vincenzo De Feo

“…<i>aeruginosa</i> PAO1 revealed that <i>A. graveolens</i> induced more potent inhibitory effects in the swarming behavior of the PAO1 strain when compared to limonene, with a percentage reaching 33.33% at a concentration of 100 µg/mL. The ADME profiling of the identified phytocompounds confirms their important pharmacokinetic and drug-like properties. …”
Get full text

Role of in vitro two-dimensional (2D) and three-dimensional (3D) cell culture systems for ADME-Tox screening in drug discovery and development: a comprehensive review by Venkatesh Chunduri, Srinivas Maddi

“…In this comprehensive review, we have summarized some of the most commonly used 2D in vitro assays and emphasized the achievements in next-generation 3D cell culture-based systems for predicting the compound ADME-Tox. …”
Get full text

In vivo and in vitro activities and ADME-Tox profile of a quinolizidine-modified 4-aminoquinoline: A potent Anti-P. falciparum and anti-P. vivax blood-stage antimalarial by Basilico, N, Parapini, S, Sparatore, A, Romeo, S, Misiano, P, Vivas, L, Yardley, V, Croft, S, Habluetzel, A, Lucantoni, L, Renia, L, Russell, B, Suwanarusk, R, Nosten, F, Dondio, G, Bigogno, C, Jabes, D, Taramelli, D

“…In the present work, we studied the in vitro and in vivo antimalarial efficacy and ADME-Tox profile of a molecular hybrid (AM1) between 4-aminoquinoline and a quinolizidine moiety derived from lupinine (Lupinus luteus). …”

The Impact of Anthropogenic VOC Emissions on Atmospheric Pollution: A Case Study of a Typical Industrialized Area in China by Xin Gao, Yanan Wang, Lin Wu, Fangyuan Zheng, Naixiu Sun, Guangxun Liu, Yongji Liu, Peng Meng, Luna Sun, Boyu Jing

Subjects: Get full text

Enterprise architecture design using TOGAF at foundation of triputra persada horizon education by Arif Budimansyah Purba, Ahmad Mubarok, Jajang Mulyana

Subjects: Get full text

Applying Adomian Decomposition Method for solving the Covid-19 epidemic with Vaccine by Somaya Saad Faisal

Subjects: “…ADM, Covid-19, epidemic, mathematical modeling…”
Get full text

Simplified Interval Observer Scheme: A New Approach for Fault Diagnosis in Instruments by Manuel Adam-Medina, José P. Rodríguez-Jarquin, Carlos M. Astorga-Zaragoza, Alejandro Alvarado-Lassman, Gerardo Aguila-Rodríguez, Rubén Posada-Gómez, Albino Martínez-Sibaja

Subjects: “…ADM1…”
Get full text