Synthesis, <i>In Vitro</i> and <i>In Silico</i> Molecular Docking Studies of Novel Phthalimide–Pyrimidine Hybrid Analogues to Thalidomide as Potent Antitubercular Agents by Wael Shehta, Norah A. Alsaiari, Basant Farag, Marwa M. Abdel-Aziz, Shaker Youssif, Sherin M Elfeky, Samar El-Kalyoubi, Nermine A. Osman

Subjects: Get full text

Analysing the effect of Quinalphos pesticide on fish health through molecular docking studies and their eradication by photocatalytic degradation using Fe/S/TiO2 nanocomposite by Anisha Russelraj, Sibmah Stalin, Kirupa Jino

Subjects: Get full text

Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand–protein docking predictability by Akihiro Masuda, Daichi Sadato, Mitsuo Iwadate

Subjects: Get full text

Orientin and vitexin attenuate lipopolysaccharide-induced inflammatory responses in RAW264.7 cells: a molecular docking study, biochemical characterization, and mechanism analysis by Yue Yu, Fusheng Pei, Zhanming Li

Subjects: Get full text

Analysis of toxicity and mechanisms of busulfan in non-obstructive azoospermia: A genomic and toxicological approach integrating molecular docking, single-cell sequencing, and experimentation in vivo by Yanggang Hong, Qichao Yuan, Yi Wang, Deqi Wang, Xiaoju Guan, Congde Chen

Subjects: Get full text

Molecular docking reveals fibrinogen binding sites on SARS-CoV-2 spike protein: A potential mechanism for COVID-19-related coagulation by Onur Ozturk, Evren Kilinc, Batuhan Gorkem Irez, Emel Timucin

Subjects: Get full text

Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity by Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert

Subjects: Get full text

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking by Jian Zhang, Wanyan Shen, Fanzhi Liu, Hehe He, Shuquan Han, Lina Luo

Get full text

Elucidating the pharmacological foundations and mechanisms of the Sihai Shuyu formula in treating Graves’ disease through integrated serum metabolomics and network pharmacology with molecular docking techniques by Xiaoju Liu, Xingjia Li, Wenbin Huang, Yifan Cui, Fengyun Cheng, Guofang Chen, Guofang Chen, Xiaodong Mao, Chao Liu, Chao Liu, Shuhang Xu

Subjects: Get full text

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking. by Jian Zhang, Wanyan Shen, Fanzhi Liu, Hehe He, Shuquan Han, Lina Luo

“…The interactions between the active compounds of EERM and their targets were validated through molecular docking, molecular dynamics simulation and in vitro cell experiments.…”
Get full text

Elucidation of the Inhibitory Effect of Phytochemicals with Kir6.2 Wild-Type and Mutant Models Associated in Type-1 Diabetes through Molecular Docking Approach by Manaswini Jagadeb, V Badireenath Konkimalla, Surya Narayan Rath, Rohit Pritam Das

Subjects: Get full text

Insights into Novel Arylazopyrazolo[1,5‑a]pyrimidines as Promising MurA Inhibitors and Antibiofilm Candidates: Design, Synthesis, Antimicrobial Evaluation, and Molecular Docking by Omkulthom Al kamaly, Amel S. Younes, Mona H. Ibrahim, Marwa F. Harras, Aisha A. Alsfouk, Rehab Sabour

Get full text

Deciphering the role of flutamide, fluorouracil, and furomollugin based ionic liquids in potent anticancer agents: Quantum chemical, medicinal, molecular docking and MD simulation studies by Danish Ali, Muhammad Arif Ali, Muhammad Sarfraz, Afifa Yousuf, Rasham Zulfiqar, Abdul Rauf, Hong-Liang Xu, Muhammad Arshad

Subjects: Get full text

Natural antifibrosis potential of anthocyanin in Ipomoea batatas against Transforming Growth Factor beta Type II receptor by in silico ADMET and molecular docking study by Evi Lusiana, Ernawati Sinaga, Zen Hafy, Debby Handayati Harahap, Ramzi Amin, Irsan Saleh

“…Proteins and ligands were docked utilizing the PyRx 0.8 and visualized by Discovery Studio 4.1 software. …”
Get full text

Mycochemistry, antioxidant, anticancer activity, and molecular docking of compounds of F12 of ethyl acetate extract of Astraeus asiaticus with BcL2 and Caspase 3 by Swapan Kumar Ghosh, Koushik Pandey, Madhuparna Ghosh, Pradip Kumar Sur

“…The mechanism of anticancer effect of F12 (AAEAE) on cancer cell lines included induction of apoptosis, LDH leakage, and up regulation of gene expression levels of Caspase 3, Caspase 9, P53, and down regulation of BcL2 of all three cell lines. Molecular docking of the three important compounds (Hexadecanoic acid, 3,4,5,6 Tetramethyloctane and 9,12-Octadecadienoic acid), with apoptotic protein Caspase 3 and antiapoptotic protein BcL2 was done to find out the binding affinity, stability and drug- likeness properties of these chemicals. …”
Get full text

DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for anti-cancer applications by Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tadesse Lemma Wakjira, Dereje Gelanu, Tesfaye Feyise, Jebel Haji Mahamud, Abdulkerim Abdela, Kebede Shankute Gizew

“…Additionally, molecular docking studies indicated that p-CA achieved strong binding affinities with various proteins, notably a maximum of −7.5 eV with the 3rts protein; however, the presence of caffeine reduced this binding affinity, suggesting competitive interactions that could diminish its therapeutic effectiveness. …”
Get full text

Digestive Enzyme Inhibition of Different Phenolic Fractions and Main Phenolic Compounds of Ultra-High-Pressure-Treated Palm Fruits: Interaction and Molecular Docking Analyses by Qingfeng Zhou, Jiexin Zhou, Xiaojing Liu, Yan-Bing Zhang, Shengbao Cai

“…Catechin and caffeic acid, main phenolic compounds detected in all phenolic fractions of the fruits, showed similar efficiencies on inhibiting the two enzymes, which were consistent with the findings observed by molecular docking analysis. Moreover, these two phenolic compounds exhibited a synergy effect on inhibiting pancreatic lipase and α-glucosidase at a relatively high combination concentration with the ratio of 1 : 1. …”
Get full text

Synthesis, docking, pharmacokinetic prediction, and acetylcholinesterase inhibitory evaluation of N-(2-(piperidine-1-yl)ethyl)benzamide derivatives as potential anti-Alzheimer agents by Ahmad Mohammadi-Farani, Farzaneh Moradi, Amin Hosseini, Alireza Aliabadi

“…This compound demonstrated superior activity than the reference drug donepezil (IC50 = 0.6 ± 0.05 µM). Molecular docking showed a significant hydrogen bonding of the carbonyl group of compounds 5d with tyrosine 121 into the active site of acetylcholinesterase. …”
Get full text

Hypolipidemic Effect of Chloroform Extract of Lagenaria siceraria: Potential Inhibitory Activity of Phytochemicals Targeting the HMG-CoA Reductase Revealed by Molecular Docking and Simulation Studies by Qudsia Kanwal, Mahmood Ahmed, Atiq Ur-Rehman, Aneela Anwar, Samiah Shahid, Atif Shahzad, Attaullah Shah Bukhari, Muhammad Ahmad, Numan Yousaf, Muhammad Muddassar

“…Furthermore, binding affinity and plausible binding mode of stigmastan-3-ol with HMG-CoA reductase were predicted by molecular docking studies which showed the same interaction patterns as atorvastatin. …”
Get full text

Chemical Composition, In Vivo, and In Silico Molecular Docking Studies of the Effect of <i>Syzygium aromaticum</i> (Clove) Essential Oil on Ochratoxin A-Induced Acute Neurotoxicity by Mostapha Brahmi, Djallal Eddine H. Adli, Imane Kaoudj, Faisal K. Alkholifi, Wafaa Arabi, Soumia Sohbi, Kaddour Ziani, Khaled Kahloula, Miloud Slimani, Sherouk Hussein Sweilam

Get full text