Active Antialopecia Chemical Identification of Merremia peltata Leaves and Computational Study toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation by Syawal Abdurrahman, Ruslin Ruslin, Aliya N. Hasanah, Resmi Mustarichie, Mus Ifaya

“…The assay results showed that fractions F2 and F3 had a better effect on hair growth compared to the positive control, and the test compound obtained from the LC-MS analysis, bufotalinin, had a strong binding energy to the receptor in the molecular docking interaction study: −5.99 kcal/mol compared to −4.8 kcal/mol for minoxidil. …”
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Design, Molecular Docking, Synthesis, Characterization and Preliminary Evaluation of Novel 1,3,4-Oxadiazole Derivatives as Cyclin-Dependent Kinase 2 Inhibitors by Yousef Sabah Ali, Monther Faisal Mahdi, Basma Monjid Abd Razik, Talal Aburjai

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Design, theoretical approaches and new framework of pyrazolo[3,4-d]pyrimidine as potent anticancer agents: Efficient synthesis, ADME-T and molecular docking by Peduri Suresh Reddy, Thuraka Sekhar, Pinnu Thriveni, Gandla Mahesh Kumar, Allaka Tejeswara Rao, Mohammad Raish, Tota Giridhar, Gudipati Srinivasulu

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Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA by Harun Nalçakan, Gülbin Kurtay

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The guanine nucleotide exchange factor DOCK5 negatively regulates osteoblast differentiation and BMP2-induced bone regeneration via the MKK3/6 and p38 signaling pathways by Ju Ang Kim, Soomin Im, Jiwon Lim, Jung Min Hong, Hye Jung Ihn, Jong-Sup Bae, Jung-Eun Kim, Yong Chul Bae, Eui Kyun Park

“…This study investigated the effect of DOCK5 on bone regeneration using C21, a DOCK5 chemical inhibitor, and Dock5-deficient mice. …”
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Anti-obesity mechanisms elucidation of essential oil components from Artemisiae Argyi Folium (Aiye) by the integration of GC-MS, network pharmacology, and molecular docking by Yongxiang Liu, Jinhai Luo, Maninder Meenu, Baojun Xu

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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

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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

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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

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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

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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

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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.…”
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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

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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

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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

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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. …”
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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. …”
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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. …”
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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. …”
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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. …”
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