Multiple ligands simultaneous molecular docking and dynamics approach to study the synergetic inhibitory of curcumin analogs on ErbB4 tyrosine phosphorylation by La Ode Aman, Netty Ino Ischak, Teti Sutriyati Tuloli, Arfan Arfan, Aiyi Asnawi

Subjects: “…simultaneously molecular docking…”
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Linking machine learning and biophysical structural features in drug discovery by Armin Ahmadi, Shivangi Gupta, Vineetha Menon, Jerome Baudry

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Druggability and molecular docking of essential secondary metabolites from Azadirachta indica leaf against angiotensin converting enzyme-2: Covid-19 in focus by Paul Chijioke Ozioko, Ukamaka Owohetete, Daniel Danladi Gaiya

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Therapeutic molecules for multiple human diseases identified from pigeon pea (Cajanus cajan L. Millsp.) through GCâMS and molecular docking by Deepu Mathew, Lidiya John P., Manila T.M., Divyasree P., Sandhya Rajan V.T.K.

“…The molecules identified through docking were further subjected to ADMET analysis and promising drug candidates were identified for each disease. …”
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Synthesis, DNA-Binding, Anticancer Evaluation, and Molecular Docking Studies of Bishomoleptic and Trisheteroleptic Ru-Diimine Complexes Bearing 2-(2-Pyridyl)-quinoxaline by Sofia Balou, Athanasios Zarkadoulas, Maria Koukouvitaki, Luciano Marchiò, Eleni K. Efthimiadou, Christiana A. Mitsopoulou

“…The experimental data were confirmed by molecular docking studies, employing two different DNA sequences. …”
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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses by Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar

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Antioxidant, Anti-α-Glucosidase, Anti-Tyrosinase, and Anti-Acetylcholinesterase Components from Stem of <i>Rhamnus formosana</i> with Molecular Docking Study by Chia-Hsuan Tsai, Ya-Lun Liou, Sin-Min Li, Hsiang-Ruei Liao, Jih-Jung Chen

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First report on the synergy of Nepeta menthoides and Nepeta cephalotes essential oils for antimicrobial and preservation applications: A multi-ligand molecular docking simulation by Behrooz Alizadeh Behbahani, Mohammad Noshad, Fereshteh Falah, Farshid Zargari, Zahra Nikfarjam, Alireza Vasiee

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Synthesis, Molecular Docking, MEP and SAR Analysis, ADME-Tox Predictions, and Antimicrobial Evaluation of Novel Mono- and Tetra-Alkylated Pyrazole and Triazole Ligands by Y. Kaddouri, B. Bouchal, F. Abrigach, M. El Kodadi, M. Bellaoui, R. Touzani

“…Of particular interest, these different MEPs were evident in ligand protein docking, suggesting that compound 12 has better affinity with MGL enzyme than compound 13. …”
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Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction by Miao Yuan, Hanwen Ji, Fengxin Sun, Qiang Chen, Ping Cheng

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Microwave assisted palladium catalyzed carbon-carbon bond formation to synthesise novel benzimidazole derivatives and their Photophysical properties, molecular docking, and DFT study by Vijayabharathi Sundharaj, S. Sarveswari

“…Subsequently, a molecular docking analysis was performed on all synthesized derivatives on a protein associated with Bcl-2 in conjunction with venetoclax, with compound 9g (−10.77 kcal/mol) indicating the most significant binding affinity among the compounds investigated.…”
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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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Synthesis, crystal structure, hirshfeld study, DFT analysis, molecular docking study, antimicrobial activity of β-enaminonitrile bearing 1H-pyran by Al-Anood M. Al-Dies, Fawzia F. Alblewi, Rawda M. Okasha, Mosa H. Alsehli, Rita M. A. Borik, Saleh Ihmaid, Abd El-Galil E. Amr, Hazem A. Ghabbour, Ahmed A. Elhenawy, Ahmed M. El-Agrody

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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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Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study by Velid Unsal, Reşit Yıldız, Aziz Korkmaz, Başak Doğru Mert, Cemile Gunbegi Calıskan, Erkan Oner

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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 and structural insights of bis(2-methoxy-6-{[(2-methylpropyl)imino]methyl}phenolato) nickel (II) complex through DFT and docking investigations by K. Jayachandiran, Sv. Esha, M. Savitha Lakshmi, S. Mahalakshmi, S. Arockiasamy

“…The values of minimum inhibitory concentration (MIC) for bacteria (MIB) and fungi (MIF) implied its potential to inhibit the growth of microbes. Docking studies revealed that the molecule binds well with proteins such as PDB: 2W9H for Dihydrofolate Reductase of S.aureus as shown by its binding energy of -8.62 kcal.mol− 1.…”
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