Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis by Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira

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Discovery of Novel Inhibitors for Nek6 Protein through Homology Model Assisted Structure Based Virtual Screening and Molecular Docking Approaches by P. Srinivasan, P. Chella Perumal, A. Sudha

“…Two lead compounds (Binding database ID: 15666, 18602) were retrieved through structure-based virtual screening and induced fit docking approaches as novel Nek6 inhibitors. Hence, we concluded that the potential compounds may act as new leads for Nek6 inhibitors designing.…”
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Exploring the Underlying Mechanism of Weiling Decoction Alleviates Cold-Dampness Diarrhea Based on Network Pharmacology, Transcriptomics, Molecular Docking and Experimental Validation by Yannan Zhang, Shuai Zhang, Yimeng Fan, Sijuan Huang, Shimin Wang, Zhihui Hao, Jianzhong Shen

“…Additionally, WLD influenced key genes in immune-related pathways. Molecular docking revealed strong binding affinities between the main components of WLD and key targets within these pathways. …”
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Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule by Ümit Yıldıko, Veysel Tahiroğlu, Mehmet Bağlan, Kenan Gören

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In-depth study of the nutritional composition, phytochemicals, antioxidant activity, molecular docking interactions, and toxicological evaluation of Abies marocana Trab. woody biomass by Malak Zirari, Marouane Aouji, Wissal Baghdad, Mohammed Er-rajy, Hamada Imtara, Feras Abujaber, Otmane Elharrati, Omar M. Noman, Mahmoud Tarayrah, Driss Hmouni, Nouredine El Mejdoub

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In vitro and molecular docking evaluation of black sesame seeds' anti-prostate cancer and antioxidant activity processed by nine steaming nine drying by Glennielyn D. Magdamit, Cheng-Yang Hsieh, Mon-Juan Lee, Kathlia A. De Castro-Cruz, Samantha Franchette B. Austria, Beatrice D. Sipat, Steven Kuan-Hua Huang, Po-Wei Tsai

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Acefylline Derivatives as a New Class of Anticancer Agents: Synthesis, Molecular Docking, and Anticancer, Hemolytic, and Thrombolytic Activities of Acefylline-Triazole Hybrids by Irum Shahzadi, Ameer Fawad Zahoor, Bushra Parveen, Azhar Rasul, Zohaib Raza, Sajjad Ahmad, Ali Irfan, Gamal A. El-Hiti

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The Molecular Mechanism of FABP4 Inhibition Effects of GAS and 4-HBA in Gastrodia elata Blume Was Discussed Based on NMR and Molecular Docking by Yuyu Yang, Shihan Liu, Wenfang Jin, Zengyi Qu, Baolei Fan

“…Finally, according to the spectral information of STD-NMR and molecular docking technology, the interaction between ligands and protein was studied. …”
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Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking by Mst. Sadia Afroz Shoily, Md. Ekramul Islam, Nur Mohammad Rasel, Shahnaz Parvin, Jaytirmoy Barmon, Aqibul Hasan Aqib, Debendra Nath Roy, Mst. Shahnaj Parvin

Subjects: “…Molecular docking…”
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

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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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