The mechanisms of melanogenesis inhibition by glabridin: molecular docking, PKA/MITF and MAPK/MITF pathways by Chunxing Pan, Xiaoying Liu, Yating Zheng, Zejun Zhang, Yongliang Li, Biao Che, Guangrong Liu, Lanyue Zhang, Changzhi Dong, Haji Akber Aisa, Zhiyun Du, Zhengqiang Yuan

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Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp by Sayed Mashequl Bari, Nafees Bin Reza, Meamaching Marma, Sk. Foisal Ahmed, Md Arif Hussain, Md Naimuddin Jabed, Md Alomgir Hossain, Maria Manzoor, Md Saiful Alam

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Using computer modeling to find new LRRK2 inhibitors for parkinson’s disease by María C. García, Sebastián A. Cuesta, José R. Mora, Jose L. Paz, Yovani Marrero-Ponce, Frank Alexis, Edgar A. Márquez

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Identification and validation of CDK1 as a promising therapeutic target for Eriocitrin in colorectal cancer: a combined bioinformatics and experimental approach by Jiemiao Shen, Xing Gong, Haili Ren, Xia Tang, Hairong Yu, Yilu Tang, Shen Chen, Minghui Ji

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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... by Danish Ali, Muhammad Arif Ali, Muhammad Sarfraz, Afifa Yousuf, Rasham Zulfiqar, Abdul Rauf, Hong-Liang Xu, Muhammad Arshad

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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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Exploring the Interactions Between Caffeic Acid and Human Serum Albumin Using Spectroscopic and Molecular Docking Techniques by Ali Jahanban-Esfahlan, Leila Roufegarinejad, Mahnaz Tabibiazar, José M. Lorenzo, Ryszard Amarowicz

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Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications by Miriam E. L. Gakpey, Shadrack A. Aidoo, Toheeb A. Jumah, George Hanson, Siyabonga Msipa, Florence N. Mbaoji, Omonijo Bukola, Palesa C. Tjale, Mamadou Sangare, Hedia Tebourbi, Olaitan I. Awe

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Elucidating the Mechanism of Action of Umami-Enhancing Peptides Derived from Chicken Based on Molecular Simulation by ZHANG Jingcheng, HE Wei, LIANG Li, ZHANG Yuyu

Subjects: “…umami-enhancing peptide; molecular docking; molecular dynamics; frontier molecular orbital…”
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Development and Evaluation of selective nitroxanthone Derivatives: A promising compound for Targeting MCF-7 breast cancer cells by Pavithren Devakrishnan, Nadiah Mad Nasir, Johnson Stanslas, Muhammad Alif M. Latif, Ahmad Zaidi Ismail, Fatin Farhana Baharuddin

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Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation by Darwin Li

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The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study by Olusola Olalekan Elekofehinti, Foluso Adeola Taiwo, Moses Orimoloye Akinjiyan, Ifeoluwa Rachael Adetoyi, Folasade Oluwatobiloba Ayodeji, Adedotun Olayemi Oluwatuyi, Oluwapelumi Nifesimi Akintoye, Idayat Oyinkansola Kehinde, Bolanle Esther Adedapo, Opeyemi Iwaloye

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Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study by Ouided Benslama, Sabrina Lekmine, Hamza Moussa, Hichem Tahraoui, Mohammad Shamsul Ola, Jie Zhang, Abdeltif Amrane

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Molecular docking of phytosterols in Stenochlaena palustris as anti-breast cancer by Dona Marisa, Lisda Hayatie, Siti Juliati, Eko Suhartono, Noer Komari

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Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening by Jungan Zhang, Yixin Ren, Yixin Ren, Yun Teng, Han Wu, Jingsu Xue, Lulu Chen, Xiaoyue Song, Yan Li, Ying Zhou, Zongran Pang, Zongran Pang, Hao Wang, Hao Wang, Hao Wang

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Evaluation of hesperidin as a potential larvicide against Culex pipiens with computational prediction of its mode of action via molecular docking by Abdullah Haikal, Mahmoud Kamal, Eslam M. Hosni, Yhiya Amen

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Bidirectional approach of Punica granatum natural compounds: reduction in lung cancer and SARS-CoV-2 propagation by Md. Abul Barkat, Afreen Fatima, Bushra Riaz, Mohd. Zaheen Hassan, Tanveer Ahamad, Abdulkareem A. Alanezi, Harshita Barkat, Afaf F. Almuqati, Yahya I. Asiri, Sahabjada Siddiqui

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Comparative study of the effects of different lipid oxidation simulation systems on the physicochemical properties of proteins isolated from four cultivated walnut (Juglans sigilla... by Wenyun Xiong, Lixin Ding, Wendie Cui, Lei Zhao, Shengbao Cai

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Network pharmacology and in silico investigation into the therapeutic potential of phytoconstituents of Peucedanum ostruthium as anti-tubercular agents by Neeru Bhanwala, Raunak Katiyar, Sumit Kumar, Ashok K. Datusalia, Gopal L. Khatik

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Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents by Anjar Hermadi Saputro, Riri Fauziyya, Sarmoko, Iwan Syahjoko Saputra

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