Search Results - "simulation"

Phytochemicals as potential inhibitors of interleukin-8 for anticancer therapy: in silico evaluation and molecular dynamics analysis.

Alshahrani MY; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Saudi Arabia., Alkhathami AG; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Saudi Arabia., Almoyad MAA; Department of Basic Medical Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Khamis Mushyt, Saudi Arabia., Ahmad MZ; Department of Pharmaceutics, College of Pharmacy, Najran University, Najran, Saudi Arabia., Mohanto S; Department of Pharmaceutics, Yenepoya Pharmacy College & Research Centre, Yenepoya (Deemed to be University), Mangalore, Karnataka, India., Ahmad W; Department of Pharmacy, Mohammed Al-Mana College for Medical Sciences, Dammam, Saudi Arabia., Wahab S; Department of Pharmacognosy, College of Pharmacy, King Khalid University, Abha, Saudi Arabia.

Journal Article , 2025

Interaction mechanisms between α-glucosidase and procyanidin dimers with different galloyl moiety: Multi-spectral analysis and molecular dynamics simulation.

Wang M; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China., Guo W; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China; College of Chemical & Biological Engineering, Zhejiang University, Hangzhou 310058, China., Lv J; Xianghu Laboratory, Hangzhou 311231, China., Zhu Y; Zhejiang University Zhongyuan Institute, Zhengzhou 450001, China., Ke Z; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China. Electronic address: kezj@nbt.edu.cn., Mao H; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China., Qi L; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China. Electronic address: qll@nbt.edu.cn., Wang J; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China. Electronic address: wjb@nbt.edu.cn.

Journal Article , 2025

Targeting mitogen-activated protein kinase 4 for liver regeneration through QSAR-based virtual screening and unbiased MD simulation.

Zhang W; Department of emergency medicine, China-Japan friendship hospital, No.2, Yinghua Rd., Chaoyang District, Beijing 100010, China., Shahab M; State Key Laboratories of Chemical Resources Engineering Beijing University of Chemical Technology, Beijing 100029, China. Electronic address: shahabkhan1852@gmail.com., Zheng G; State Key Laboratories of Chemical Resources Engineering Beijing University of Chemical Technology, Beijing 100029, China. Electronic address: zhenggj@mail.buct.edu.cn.

Journal Article , 2025

Triaging in Mass Casualty Incidents: A Simulation-Based Scenario Training for Emergency Care Senior Residents.

Rotzoll D; Faculty of Medicine, Skills and Simulation Centre LernKlinik Leipzig, University of Leipzig, Leipzig, Germany., Pott C; German Red Cross Local State Rescue School, Leipzig, Germany., Stöhr R; Protestant Deaconess Hospital, Leipzig, Germany., Hartwig T; Emergency Department, University Hospital Leipzig, Leipzig, Germany., Gries A; Emergency Department, University Hospital Leipzig, Leipzig, Germany.

Journal Article , 2025

Simulation to Improve Medical Student Understanding of Doulas' Role.

Goldfarb CN; Department of Obstetrics and Gynecology, Beth Israel Deaconess Medical Center, Boston, Massachusetts, USA.; Harvard Medical School, Boston, Massachusetts, USA., Royce C; Department of Obstetrics and Gynecology, Beth Israel Deaconess Medical Center, Boston, Massachusetts, USA.; Department of Obstetrics, Gynecology, and Reproductive Biology, Harvard Medical School, Boston, Massachusetts, USA., Daddario S; Harvard Medical School, Boston, Massachusetts, USA.; Department of Anesthesiology and Perioperative Medicine, University of California Los Angeles, Los Angeles, California, USA., Myrick JC; Department of Obstetrics and Gynecology, Beth Israel Deaconess Medical Center, Boston, Massachusetts, USA., Pichardo L; Accompany Doula Care, Boston, Massachusetts, USA., Campbell K; Department of Obstetrics and Gynecology, Beth Israel Deaconess Medical Center, Boston, Massachusetts, USA., Larson E; Department of Obstetrics and Gynecology, Beth Israel Deaconess Medical Center, Boston, Massachusetts, USA.; Department of Obstetrics, Gynecology, and Reproductive Biology, Harvard Medical School, Boston, Massachusetts, USA.

Journal Article , 2025

Improving Communication Skills of Residents Using Family Meeting Simulation Exercises.

Ando L; Department of Geriatric Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA.; The Queen's University Medical Group, Honolulu, Hawaii, USA., Matsuda B; The Queen's University Medical Group, Honolulu, Hawaii, USA.; Department of Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA., Watai T; The Queen's University Medical Group, Honolulu, Hawaii, USA.; Department of Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA., Devendra G; The Queen's University Medical Group, Honolulu, Hawaii, USA.; Department of Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA., Takenaka C; Department of Geriatric Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA.; The Queen's University Medical Group, Honolulu, Hawaii, USA., Masaki K; Department of Geriatric Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA.; The Queen's University Medical Group, Honolulu, Hawaii, USA., Ikeda R; The Queen's University Medical Group, Honolulu, Hawaii, USA.; Department of Medicine, John A. Burns School of Medicine, University of Hawaii at Manoa, Honolulu, Hawaii, USA.

Journal Article , 2025

Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation.

Katrib B; Faculty of Pharmacy and Medical Sciences, University of Petra, Amman, 11196, Jordan., Adel A; Faculty of Pharmacy and Medical Sciences, University of Petra, Amman, 11196, Jordan., Abadleh M; Faculty of Pharmacy and Medical Sciences, University of Petra, Amman, 11196, Jordan., Daoud S; Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Applied Science Private University, Amman, Jordan., Taha M; Department of Pharmaceutical Sciences, Faculty of Pharmacy, University of Jordan, Amman, 11942, Jordan. Electronic address: mutasem@ju.edu.jo.

Journal Article , 2025

Efficiency of QM/MM optimization and fragment molecular orbital calculations for investigating interactions between zinc metalloprotease and its inhibitors.

Sabishiro H; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Nagura Y; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Chimura N; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Yuguchi M; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Nakatani C; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Takenaka S; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Sugizaki H; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan., Kurita N; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, 441-8580, Japan. Electronic address: kurita@cs.tut.ac.jp.

Journal Article , 2025

The role of biochemical and biophysical properties, molecular docking and dynamics studies on azelastine.

Elangovan N; Centre for Global Health Research, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences, India; Faculty of Health and Life Sciences, INTI International University, Persiaran Perdana BBN, Putra Nilai, 71800 Nilai, Negeri Sembilan, Malaysia. Electronic address: drelangovanchem@gmail.com., Arumugam N; Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia., Pennamuthiriyan A; Department of Chemistry, K. Ramakrishnan College of Engineering (Autonomous), Samayapuram, Tiruchirappalli, Tamilnadu, India., Garg A; Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh, India, 515134., Sivaramakrishnan V; Disease Biology Lab, Department of Biosciences, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh, India, 515134., Kanchi S; Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam, Andhra Pradesh, India, 515134., Santhamoorthy M; School of Chemical Engineering, Yeungnam University, Gyeongsan, 38544, Republic of Korea.

Journal Article; Research Support, Non-U.S. Gov't , 2025

Computational investigation of natural compounds as inhibitors against macrolide-resistant protein using virtual screening, molecular docking and MD simulations.

Alanzi AR; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia. aralonazi@ksu.edu.sa., Alhaidhal BA; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia., Aloatibi RM; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia.

Journal Article , 2025

Molecular Dynamics-Guided Repositioning of FDA-Approved Drugs for PD-L1 Inhibition with In Vitro Anticancer Potential.

Jiang D; Department of Environmental Engineering, Hoseo University, Asan 31499, Republic of Korea., Yoou MS; Eulji Medi-Bio Research Institute, Eulji University, Daejeon 34824, Republic of Korea., Cho S; Department of Bio-Applied Toxicology, Hoseo University, Asan 31499, Republic of Korea., Choi Y; Department of Bio-Applied Toxicology, Hoseo University, Asan 31499, Republic of Korea.; Department of Food Science & Technology, Hoseo University, Asan 31499, Republic of Korea.

Journal Article , 2025

A web-based training simulator of clinical hyperbaric chamber.

Paterni M; Institute of Clinical Physiology, National Research Council, Pisa, Italy., Mastorci F; Institute of Clinical Physiology, National Research Council, Pisa, Italy. Francesca.mastorci@cnr.it., Benvenuti C; Institute of Clinical Physiology, National Research Council, Pisa, Italy.; Master II level Underwater and Hyperbaric Medicine 'Piergiorgio Data', Scuola Superiore Sant'Anna, Pisa, Italy., Bufano P; Institute of Clinical Physiology, National Research Council, Pisa, Italy., Melissa E; Institute of Clinical Physiology, National Research Council, Pisa, Italy., Zanoletti M; Institute of Clinical Physiology, National Research Council, Pisa, Italy., Lionetti V; Master II level Underwater and Hyperbaric Medicine 'Piergiorgio Data', Scuola Superiore Sant'Anna, Pisa, Italy.; TrancriLab, Laboratory of Basic and Applied Medical Research, Interdisciplinary Research Center 'Health Science', Scuola Superiore Sant'Anna, Pisa, Italy., Laurino M; Institute of Clinical Physiology, National Research Council, Pisa, Italy.; Master II level Underwater and Hyperbaric Medicine 'Piergiorgio Data', Scuola Superiore Sant'Anna, Pisa, Italy.

Journal Article , 2025

Exploring the Molecular Mechanism of Hydroxychloroquine Against IgAN Through Network Pharmacology, MD Simulations and Experimental Assessment.

Liu Y; Department of Nephrology, The Affiliated Suzhou Hospital of Nanjing Medical University, Suzhou Municipal Hospital, Gusu School, Nanjing Medical University, Suzhou, Jiangsu, China., Hu J; Department of Nephrology, The Affiliated Suzhou Hospital of Nanjing Medical University, Suzhou Municipal Hospital, Gusu School, Nanjing Medical University, Suzhou, Jiangsu, China., Wang J; Department of Nephrology, Tongren Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai, China.; Shanghai Tongren Hospital, Bengbu Medical University, Bengbu, China., Wang Y; Department of Nephrology, Tongren Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai, China., Wu G; Department of Nephrology, The Affiliated Suzhou Hospital of Nanjing Medical University, Suzhou Municipal Hospital, Gusu School, Nanjing Medical University, Suzhou, Jiangsu, China.

Journal Article , 2025

Fosamprenavir and Tirofiban to combat COPD and cancer: A drug repurposing strategy integrating virtual screening, MD simulation, and DFT studies.

Dorjay Tamang JS; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, P. O. Box 17020, Jadavpur University, Kolkata, 700032, West Bengal, India., Banerjee S; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, P. O. Box 17020, Jadavpur University, Kolkata, 700032, West Bengal, India., Ghosh B; Epigenetic Research Laboratory, Department of Pharmacy, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Shamirpet, Hyderabad, 500078, India., Adhikari N; Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, P. O. Box 17020, Jadavpur University, Kolkata, 700032, West Bengal, India. Electronic address: nilanjan_juphar@rediffmail.com.

Journal Article , 2025

BioSpring: An elastic network framework for interactive exploration of macromolecular mechanics.

Laurent B; Laboratoire de Biochimie Théorique, Université Paris Cité, CNRS, Paris, France., Lanrezac A; Laboratoire de Biochimie Théorique, Université Paris Cité, CNRS, Paris, France., Santuz H; Laboratoire de Biochimie Théorique, Université Paris Cité, CNRS, Paris, France., Ferey N; Laboratoire Interdisciplinaire des Sciences du Numérique, CNRS, Université Paris-Saclay, Orsay, France., Delalande O; Institut de Génétique et Développement de Rennes (IGDR), CNRS, Université Rennes, Rennes, France., Baaden M; Laboratoire de Biochimie Théorique, Université Paris Cité, CNRS, Paris, France.

Journal Article , 2025

How I Do It: Teaching and Applying Qualitative Methods to Improve Surgical Simulation Design and Implementation.

Clark L; M Simulation, University of Minnesota, Minneapolis, Minnesota; Department of Medicine, University of Minnesota, Minneapolis, Minnesota. Electronic address: louclark@umn.edu., Weaver L; Department of Surgery, University of Minnesota, Minneapolis, Minnesota., Floersch E; M Simulation, University of Minnesota, Minneapolis, Minnesota., Remskar M; Department of Anesthesiology, University of Minnesota, Minneapolis, Minnesota., Brunsvold M; M Simulation, University of Minnesota, Minneapolis, Minnesota., Woll A; M Simulation, University of Minnesota, Minneapolis, Minnesota.

Journal Article , 2025

Repurposing FDA-approved drugs as NLRP3 inhibitors against inflammatory diseases: machine learning and molecular simulation approaches.

Agarwal V; Department of Pharmaceutical Sciences, Babasaheb Bhimrao Ambedkar University, Lucknow, Uttar Pradesh, India., Haldhar R; School of Chemical Engineering, Yeungnam University, Gyeongsan, Republic of Korea., Hirad AH; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia., Ahmed B; Department of Agricultural and Biological Engineering, Purdue University, West Lafayette, Indiana, USA., Han SB; College of Pharmacy, Chung-Ang University, Seoul, Republic of Korea., Gupta A; Faculty of Medical and Paramedical Sciences, Madhyanchal Professional University, Bhopal, Madhya Pradesh, India., Raj V; College of Pharmacy, Chung-Ang University, Seoul, Republic of Korea., Lee S; College of Pharmacy, Chung-Ang University, Seoul, Republic of Korea.

Journal Article , 2025

Antipyretic effects of Xiangqin Jiere granules on febrile young rats revealed by combining pharmacodynamics, metabolomics, network pharmacology, molecular biology experiments and molecular docking strategies.

He X; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China.; College of Chinese Materia Medica, Yunnan University of Chinese Medicine, Kunming, China., Cui J; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China., Li H; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China., Zhou Y; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China., Wu X; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China., Jiang C; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China., Xu Z; College of Chinese Materia Medica, Yunnan University of Chinese Medicine, Kunming, China., Wang R; College of Chinese Materia Medica, Yunnan University of Chinese Medicine, Kunming, China., Xiong L; The First School of Clinical Medicine, Yunnan University of Chinese Medicine, Kunming, China.

Journal Article , 2025

Leveraging molecular dynamics, physicochemical, and structural analysis to explore OMP33-36 protein as a drug target in Acinetobacter baumannii: An approach against nosocomial infection.

Singh S; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow Campus, Gomtinagar Extension, Lucknow, 226028, India., Agarwal J; Department of Microbiology, Dr Ram Manohar Lohia Institute of Medical Sciences, Lucknow, India., Das A; Department of Microbiology, Dr Ram Manohar Lohia Institute of Medical Sciences, Lucknow, India., Trivedi M; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow Campus, Gomtinagar Extension, Lucknow, 226028, India., Dubey KD; Department of Chemistry, Shiv Nadar University, Greater Noida, 201314, India., Athish Pranav KV; Department of Chemistry, Shiv Nadar University, Greater Noida, 201314, India., Dwivedi M; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow Campus, Gomtinagar Extension, Lucknow, 226028, India; Research Cell, Amity University Uttar Pradesh, Lucknow Campus, India. Electronic address: manishdwivedi777@gmail.com.

Journal Article , 2025

Identification of novel inhibitors against VP40 protein of Marburg virus by integrating molecular modeling and dynamics approaches.

Saeed M; Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Faisalabad, Pakistan., Alamri MA; Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia., Rashid MAR; Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Faisalabad, Pakistan., Javed MR; Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Faisalabad, Pakistan., Azeem F; Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Faisalabad, Pakistan., Bashir Z; Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Faisalabad, Pakistan., Alanzi AR; Department of Pharmacogonsy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia., Muhseen ZT; Department of Pharmacy, Al-Mustaqbal University, Hillah, Babylon, Iraq., Almusallam SY; Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, Buraydah, Saudi Arabia., Hussain K; Plant Protection Department, College of Food and Agriculture Sciences, King Saud University, Riyadh, Saudi Arabia.

Journal Article , 2025