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.

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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

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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

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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 stu... by Vijayabharathi Sundharaj, S. Sarveswari

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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

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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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Machine learning models for predicting interaction affinity energy between human serum proteins and hemodialysis membrane materials by Simin Nazari, Amira Abdelrasoul

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Chemical composition, antioxidant activities, and enzyme inhibitory effects of Lespedeza bicolour Turcz. essential oil by Jiadong Zhu, Ziyue Xu, Xu Liu

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Thiazolo-pyridopyrimidines: An in silico evaluation as a lead for CDK4/6 inhibition, synthesis and cytotoxicity screening against breast cancer cell lines by Chaithra R Shetty, C. S. Shastry, Parasuraman P, Srinivas Hebbar

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Three novel umami peptides derived from the alcohol extract of the Pacific oyster (Crassostrea gigas): Identification, characterizations and interactions with T1R1/T1R3 taste recep... by Baifeng Fu, Di Wu, Shuzhen Cheng, Xianbing Xu, Ling Zhang, Lishu Wang, Hesham R. El-Seedi, Hanxiong Liu, Ming Du

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Identification of Oligopeptides in the Distillates from Various Rounds of Soy Sauce-Flavored Baijiu and Their Effect on the Ester–Acid–Alcohol Profile in Baijiu by Qiang Wu, Shanlin Tian, Xu Zhang, Yunhao Zhao, Yougui Yu

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CryoEM structure and small-angle X-ray scattering analyses of porcine retinol-binding protein 3 by Vineeta Kaushik, Luca Gessa, Nelam Kumar, Matyáš Pinkas, Mariusz Czarnocki-Cieciura, Krzysztof Palczewski, Jiří Nováček, Humberto Fernandes

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Multipotent Effect of Clozapine on Lipopolysaccharide-Induced Acetylcholinesterase, Cyclooxygenase-2,5-Lipoxygenase, and Caspase-3: In Vivo and Molecular Modeling Studies by Minhajul Arfeen, Devendra Kumar Dhaked, Vasudevan Mani

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Inhibition Mechanism of Pleurotus citrinipileatus Sing. Ergothioneine on Pancreatic Lipase Activity by Zhangchen XIA, Xiaohui MENG, Ru FANG, Yanqing MAO, Junwen CHENG, Yanbin WANG, Juan XU, Liang HE

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