Search Results - "Structure"

Design of BBB permeable BACE-1 inhibitor as potential drug candidate for Alzheimer disease: 2D-QSAR, molecular docking, ADMET, molecular dynamics, MMGBSA.

Kaur N; Drug Design & Synthesis Lab, Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India., Gupta S; Drug Design & Synthesis Lab, Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India., Pal J; Drug Design & Synthesis Lab, Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India., Bansal Y; Drug Design & Synthesis Lab, Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India. Electronic address: yogita_pharma@pbi.ac.in., Bansal G; Drug Design & Synthesis Lab, Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India.

Journal Article , 2025

Combining QSAR techniques, molecular docking, and molecular dynamics simulations to explore anti-tumor inhibitors targeting Focal Adhesion Kinase.

Liu Y; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an, China., Tong JB; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an, China., Gao P; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an, China., Fan XL; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an, China., Xiao XC; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an, China., Xing YC; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an, China.

Journal Article , 2025

e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray.

Masand VH; Department of Chemistry, Vidya Bharati Mahavidyalaya, Amravati, Maharashtra 444 602, India. Electronic address: vijaymasand@gmail.com., Al-Hussain S; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia. Electronic address: sahussain@imamu.edu.sa., Masand GS; Department of Artificial Intelligence and Data Science, Dr. D. Y. Patil Institute of Engineering and Technology, Sant Tukaram Nagar, Pimpri, Pune, Maharashtra, India., Samad A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tishk International University, Erbil, Kurdistan Region, Iraq.. Electronic address: abdul.samad@tiu.edu.iq., Gawali R; Department of Chemistry, D.B.F. Dayanand College of Arts & Science, Solapur, 413002 India., Jadhav S; Department of Chemistry, D.B.F. Dayanand College of Arts & Science, Solapur, 413002 India., Zaki MEA; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia. Electronic address: mezaki@imamu.edu.sa.

Journal Article , 2025

Discovery of natural MCL1 inhibitors using pharmacophore modelling, QSAR, docking, ADMET, molecular dynamics, and DFT analysis.

Das U; Department of Plant Biotechnology, University of Agricultural Sciences, Bangalore, Bengaluru, Karnataka 560065, India; School of Biotechnology, Jawaharlal Nehru University, New Delhi 110067, India. Electronic address: uddalakdas1998@gmail.com., Chanda T; Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, Telangana 500046, India., Kumar J; Biotechnology Industry Research Assistance Council (BIRAC), Department of Biotechnology (DBT), Ministry of Science and Technology, Government of India, Lodhi Road, New Delhi 110020, India., Peter A; Department of Plant Biotechnology, University of Agricultural Sciences, Bangalore, Bengaluru, Karnataka 560065, India.

Journal Article , 2025

Molecular networks via reduced reverse degree approach.

Hassan MM; School of Mathematical Sciences, Anhui University, Hefei 230601, China. Electronic address: hassanmudassar51@gmail.com., Pan XF; School of Mathematical Sciences, Anhui University, Hefei 230601, China. Electronic address: xfpan@ahu.edu.cn., Yu DM; School of Mathematics, Hunan Institute of Science and Technology, Yueyang 414006, China. Electronic address: yudeming8640024@126.com., Sardar MS; School of Mathematics and Statistics, Gansu Center for Applied Mathematics, Lanzhou University, Lanzhou 73000, China. Electronic address: shoaibsardar093@gmail.com.

Journal Article , 2025

3D-QSAR-based pharmacophore modelling of quinazoline derivatives for the identification of acetylcholinesterase inhibitors through virtual screening, molecular docking, molecular dynamics and DFT studies.

Kumar V; Department of Chemistry, Laboratory of Organic and Medicinal Chemistry, Central University of Punjab, Bathinda, India., Jangid K; Department of Chemistry, Laboratory of Organic and Medicinal Chemistry, Central University of Punjab, Bathinda, India.; Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Bathinda, India., Kumar N; Department of Chemistry, Laboratory of Organic and Medicinal Chemistry, Central University of Punjab, Bathinda, India., Kumar V; Department of Chemistry, Laboratory of Organic and Medicinal Chemistry, Central University of Punjab, Bathinda, India., Kumar V; Department of Chemistry, Laboratory of Organic and Medicinal Chemistry, Central University of Punjab, Bathinda, India.

Journal Article , 2025

Investigation into the Quantitative Structure-Biotoxicity Relationship of Antibiotics and their Estrogenic Receptor Disruption Effects.

Zhu W; Department of Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.; Chongqing key laboratory of industrial fermentation microorganisms, Chongqing University of Science and Technology, Chongqing, 401331, China., Chen S; Department of Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.; Chongqing key laboratory of industrial fermentation microorganisms, Chongqing University of Science and Technology, Chongqing, 401331, China., Wang Y; Department of Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.; Chongqing key laboratory of industrial fermentation microorganisms, Chongqing University of Science and Technology, Chongqing, 401331, China., Xu X; Department of Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.; Chongqing key laboratory of industrial fermentation microorganisms, Chongqing University of Science and Technology, Chongqing, 401331, China., Huang X; Department of Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.; Chongqing key laboratory of industrial fermentation microorganisms, Chongqing University of Science and Technology, Chongqing, 401331, China., Yang X; Department of Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.; Chongqing key laboratory of industrial fermentation microorganisms, Chongqing University of Science and Technology, Chongqing, 401331, China., Ren F; Pharmaceutical Biotechnology Center, Chongqing Institute of drug cultivation, Chongqing, 408435, China.

Journal Article , 2025

Quantum Chemical Evaluation and QSAR Modeling of N -Nitrosamine Carcinogenicity.

Schieferdecker S; Department of Nonclinical Drug Safety, Germany, Boehringer-Ingelheim Pharma GmbH & Co. KG, Biberach 88397, Germany., Vock E; Department of Nonclinical Drug Safety, Germany, Boehringer-Ingelheim Pharma GmbH & Co. KG, Biberach 88397, Germany.

Journal Article , 2025

Identification of inhibitors targeting the FLT3-ITD mutation through 4D-QSAR, in vitro, and in silico.

Chu D; College of Chemistry and Life Science, Beijing University of Technology, Beijing, 100124, PR China., Ji C; College of Chemistry and Life Science, Beijing University of Technology, Beijing, 100124, PR China., Zhang Y; College of Chemistry and Life Science, Beijing University of Technology, Beijing, 100124, PR China., Wei C; College of Chemistry and Life Science, Beijing University of Technology, Beijing, 100124, PR China., Zhang X; Department of Chemistry, Tsinghua University, Beijing, 100084, PR China. Electronic address: zhangxkzqj@163.com., Zhong Q; School of Pharmacy, North China University of Science and Technology, Tangshan, 063210, PR China., Yan H; College of Chemistry and Life Science, Beijing University of Technology, Beijing, 100124, PR China., Wang J; College of Chemistry and Life Science, Beijing University of Technology, Beijing, 100124, PR China.

Journal Article , 2025

Novel α-glucosidase Inhibitors Designed as Type 2 Diabetes Drugs by QSAR, Molecular Docking and Molecular Dynamics Simulation Methods.

Tong J; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, 710021, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Xi'an, 710021, China., Yan J; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, 710021, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Xi'an, 710021, China., Zhang Y; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, 710021, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Xi'an, 710021, China., Xing X; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an, 710021, China.; Shaanxi Key Laboratory of Chemical Additives for Industry, Xi'an, 710021, China.

Journal Article , 2025

QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds.

Khairullina V; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia., Martynova Y; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia., Kanevsky M; Faculty of Biology, Saratov State University, 410012 Saratov, Russia., Kanevskaya I; Institute of Chemistry, Saratov State University, 410012 Saratov, Russia., Zimin Y; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia., Maksimov L; Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, 50076 Ufa, Russia.

Journal Article , 2024

Design, Synthesis, and 3D-QASR of Oxazoline Derivatives Containing an S-S Moiety as Potential Acaricide.

Tian Q; Anhui Provincial Key Laboratory of Hazardous Factors and Risk Control of Agri-Food Quality Safety, School of Resource and Environment, Anhui Agricultural University, Hefei 230036, China., Du T; Anhui Provincial Key Laboratory of Hazardous Factors and Risk Control of Agri-Food Quality Safety, School of Resource and Environment, Anhui Agricultural University, Hefei 230036, China., Xu A; Anhui Provincial Key Laboratory of Hazardous Factors and Risk Control of Agri-Food Quality Safety, School of Resource and Environment, Anhui Agricultural University, Hefei 230036, China., Li Y; Anhui Provincial Key Laboratory of Hazardous Factors and Risk Control of Agri-Food Quality Safety, School of Resource and Environment, Anhui Agricultural University, Hefei 230036, China.

Journal Article , 2024

Impact of molecular structure on the biological removal efficiency of fluoroquinolone antibiotics: An in-silico approach.

Xiao W; College of Water Sciences, Beijing Normal University, Beijing 100875, People's Republic of China., Bian Z; College of Water Sciences, Beijing Normal University, Beijing 100875, People's Republic of China. Electronic address: bian@bnu.edu.cn.

Journal Article , 2024

Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors.

Ilic A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Vojvode Stepe 450, Belgrade 11000, Serbia. Electronic address: aleksandra.ilic@pharmacy.bg.ac.rs., Djokovic N; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Vojvode Stepe 450, Belgrade 11000, Serbia., Djikic T; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Vojvode Stepe 450, Belgrade 11000, Serbia., Nikolic K; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Vojvode Stepe 450, Belgrade 11000, Serbia. Electronic address: katarina.nikolic@pharmacy.bg.ac.rs.

Journal Article , 2024

Design, synthesis, evaluation, pharmacophore modeling, and 3D-QSAR of lappaconitine analogs as potential analgesic agents.

Wu J; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China.; Key Laboratory of Advanced Technologies of Material, Minister of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China., Lai X; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China., Zhang Y; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China., Li Y; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China., Huang S; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China., Chen L; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China., Zhou X; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan, China.

Journal Article , 2024

Identification of novel RANKL inhibitors through in silico analysis.

Jiang Y; College of Pharmacy, Shenzhen Technology University, Shenzhen 518118, China; Guangdong Key Laboratory for Biomedical Measurements and Ultrasound Imaging, National-Regional Key Technology Engineering Laboratory for Medical Ultrasound, School of Biomedical Engineering, Shenzhen University Medical School, Shenzhen 518060, China., Luo X; College of Pharmacy, Shenzhen Technology University, Shenzhen 518118, China., Zheng Z; College of Pharmacy, Shenzhen Technology University, Shenzhen 518118, China., Wen S; College of Pharmacy, Shenzhen Technology University, Shenzhen 518118, China., Gao H; China School of Life Science, Ludong University, Yantai, Shandong 264025, China., Xu C; Institute of Microalgae Synthetic Biology and Green Manufacturing, School of Life Sciences, Jianghan University, Wuhan, Hubei 430056, China. Electronic address: xucheng_2007@jhun.edu.cn., Jiang M; Department of Orthopaedics, Shanghai Key Laboratory for Prevention and Treatment of Bone and Joint Diseases, Shanghai Institute of Traumatology and Orthopaedics, Ruijin Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China. Electronic address: jiangm263@163.com., Wang S; College of Pharmacy, Shenzhen Technology University, Shenzhen 518118, China. Electronic address: wangsiyuan@sztu.edu.cn.

Journal Article , 2024

Targeting bacterial growth in biofilm conditions: rational design of novel inhibitors to mitigate clinical and food contamination using QSAR.

Galvez-Llompart M; Department of Preventive Medicine and Public Health, Food Science, Toxicology and Forensic Medicine, Faculty of Pharmacy, University of Valencia, Burjassot, Spain.; Department of Physical Chemistry, University of Valencia, Burjassot, Spain.; Department of Microbiology, Faculty of Science, Instituto de Hortofruticultura Subtropical y Mediterránea La Mayora, IHSM-UMA-CSIC, University of Málaga, Málaga, Spain., Hierrezuelo J; Department of Microbiology, Faculty of Science, Instituto de Hortofruticultura Subtropical y Mediterránea La Mayora, IHSM-UMA-CSIC, University of Málaga, Málaga, Spain., Blasco M; Department of Microbiology, Faculty of Science, Instituto de Hortofruticultura Subtropical y Mediterránea La Mayora, IHSM-UMA-CSIC, University of Málaga, Málaga, Spain., Zanni R; Department of Physical Chemistry, University of Valencia, Burjassot, Spain., Galvez J; Department of Physical Chemistry, University of Valencia, Burjassot, Spain., de Vicente A; Department of Microbiology, Faculty of Science, Instituto de Hortofruticultura Subtropical y Mediterránea La Mayora, IHSM-UMA-CSIC, University of Málaga, Málaga, Spain., Pérez-García A; Department of Microbiology, Faculty of Science, Instituto de Hortofruticultura Subtropical y Mediterránea La Mayora, IHSM-UMA-CSIC, University of Málaga, Málaga, Spain., Romero D; Department of Microbiology, Faculty of Science, Instituto de Hortofruticultura Subtropical y Mediterránea La Mayora, IHSM-UMA-CSIC, University of Málaga, Málaga, Spain.

Journal Article , 2024

Configuration of two cysteine residues in a ring within a stapled Bim peptide affects the secondary structure and apoptotic activity.

Zhou S; Department of Interdisciplinary Science and Engineering in Health Systems, Okayama University, 3-1-1 Tsushimanaka, Okayama 700-8530, Japan., Nishimura F; Department of Applied Chemistry, Kindai University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan., Wada K; Department of Applied Chemistry, Kindai University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan., Fujii K; Department of Applied Chemistry, Kindai University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan., Kondo T; Department of Applied Chemistry, Kindai University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan., Watanabe K; Department of Interdisciplinary Science and Engineering in Health Systems, Okayama University, 3-1-1 Tsushimanaka, Okayama 700-8530, Japan., Imai Y; Department of Applied Chemistry, Kindai University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan., Ohtsuki T; Department of Interdisciplinary Science and Engineering in Health Systems, Okayama University, 3-1-1 Tsushimanaka, Okayama 700-8530, Japan. Electronic address: ohtsuk@okayama-u.ac.jp., Kitamatsu M; Department of Applied Chemistry, Kindai University, 3-4-1 Kowakae, Higashi-Osaka, Osaka 577-8502, Japan. Electronic address: kitamatu@apch.kindai.ac.jp.

Journal Article , 2024

Design, Synthesis, Antifungal Evaluation, and Three-Dimensional Quantitative Structure-Activity Relationship of Novel 5-Sulfonyl-1,3,4-thiadiazole Flavonoids.

Dai P; Jiangsu Key Laboratory of Pesticide Science, College of Sciences, Nanjing Agricultural University, Nanjing 210095, China., Li Y; Jiangsu Key Laboratory of Pesticide Science, College of Sciences, Nanjing Agricultural University, Nanjing 210095, China., Ma Z; Jiangsu Key Laboratory of Pesticide Science, College of Sciences, Nanjing Agricultural University, Nanjing 210095, China., Jiao J; Jiangsu Key Laboratory of Pesticide Science, College of Sciences, Nanjing Agricultural University, Nanjing 210095, China., Xia Q; Jiangsu Key Laboratory of Pesticide Science, College of Sciences, Nanjing Agricultural University, Nanjing 210095, China., Zhang W; Jiangsu Key Laboratory of Pesticide Science, College of Sciences, Nanjing Agricultural University, Nanjing 210095, China.

Journal Article , 2024

In silico development of novel angiotensin-converting-enzyme-I inhibitors by Monte Carlo optimization based QSAR modeling, molecular docking studies and ADMET predictions.

Šarić S; Institute for cardiovascular prevention and rehabilitation, Niška Banja, Niš, Serbia., Kostić T; Clinic for cardiovascular disease, University Clinical Center, Niš, Serbia; Faculty of Medicine, University of Niš, Niš, Serbia., Lović M; Institute for cardiovascular prevention and rehabilitation, Niška Banja, Niš, Serbia; Faculty of Medicine, University of Niš, Niš, Serbia., Aleksić I; Institute for cardiovascular prevention and rehabilitation, Niška Banja, Niš, Serbia., Hristov D; Institute for cardiovascular prevention and rehabilitation, Niška Banja, Niš, Serbia., Šarac M; Institute for cardiovascular prevention and rehabilitation, Niška Banja, Niš, Serbia., Veselinović AM; Departmant of Chemistry, Faculty of Medicine, University of Niš, Niš, Serbia. Electronic address: aveselinovic@medfak.ni.ac.rs.

Journal Article , 2024