„docking“

Suchergebnisse

7.903 Treffer

• Investigating the antibacterial potential of thiophene derivatives against wound infections: a combined DFT, molecular docking, and ADMET study targeting Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli resistant genes
  Ajaba, Mathias O. ; Agbo, Bassey E. ; Umoh, Nse ; Udoh, Ekaette S. ; Gulack, Alpha O. ; Ushie, Andrew ; Izachi, Friday O. ; Ateb, Bethel C.
• QSAR, molecular docking, MD simulations, and ADMET screening identify potential Heliotropium indicum leads against key targets in benign prostatic hyperplasia
  Omirin, Emmanuel Sunday ; Aribisala, Precious Oluwasanmi ; Olugbogi, Ezekiel Abiola ; Adeniran, Olawole Yakubu ; Emaleku, Sunday Adeola ; Saliu, John Ayodeji ; Fapohunda, Oluwaseun ; Omirin, Abimbola Kikelomo ; Gbadamosi, Mary Oyinlola ; Wopara, Iheanyichukwu
• Molecular docking and network pharmacology study on active compounds of Cyprus rotundus for the treatment of diabetes mellitus
  Desai, Vishakha ; Shaikhsurab, Mohammad Ziyad ; Varghese, Nimmy ; Ashtekar, Harsha
• Glucosinolates and Indole-3-carbinol from Brassica oleracea L. as inhibitors of E. coli CdtB: insights from molecular docking, dynamics, DFT and in vitro assay
  Tasnim, Faria ; Hosen, Md. Eram ; Haque, Md. Enamul ; Islam, Ariful ; Nuryay, Mst Naharina ; Mawya, Jannatul ; Akter, Najnin ; Yesmin, Delara ; Hossain, Md. Mosabbir ; Rahman, Nilima ; Mahmudul Hasan, B. M. ; Hassan, Md. Naimul ; Islam, Md. Mahmudul ; Khalekuzzaman, Md
• First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies
  Banjare, Lomash ; Murmu, Anjali ; Pandey, Nilesh Kumar ; Matore, Balaji Wamanrao ; Banjare, Purusottam ; Bhattacharya, Arijit ; Gayen, Shovanlal ; Singh, Jagadish ; Roy, Partha Pratim
• Molecular docking and dynamics simulation of farnesol as a potential anticancer agent targeting mTOR pathway
  Ali, Tabasum ; Jan, Ifat ; Ramachandran, Rajath ; Bashir, Rabiah ; Andrabi, Khurshid Iqbal ; Bader, Ghulam Nabi
• Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations
  Ali, Md. Liakot ; Noushin, Fabiha ; Azme, Eva ; Hasan, Md. Mahmudul ; Hoque, Neamul ; Metu, Afroz Fathema
• Exploring the therapeutic potential of prolinamides as multi-targeted agents for Alzheimer’s disease treatment: molecular docking and molecular dynamic simulation studies
  Olalekan, Samuel O. ; Obakachi, Vincent A. ; Badeji, Abosede A. ; Akinsipo (Oyelaja), Oyesolape B. ; Familoni, Oluwole ; Asekun, Olayinka T. ; Oladipo, Segun D. ; Osinubi, Adejoke D.
• Antileishmanial natural products as potential inhibitors of the Leishmania pteridine reductase: insights from molecular docking and molecular dynamics simulations
  Adomako, Abigail Kusiwaa ; Gasu, Edward Ntim ; Mensah, Jehoshaphat Oppong ; Borquaye, Lawrence Sheringham
• Exploring the therapeutic potential of rosemary compounds against Alzheimer’s disease through GC-MS and molecular docking analysis
  Singh, Anjali ; Singh, Dhananjay ; Tiwari, Neeraj ; Mittal, Pooja ; Siddiqui, Mohammed Haris ; Mittal, Nishu
• Phytochemical analysis, physicochemical, pharmacokinetic properties and molecular docking studies of bioactive compounds in Ottelia alismoides (L.) pers. Against breast cancer proteins
  Muthukrishnan, Sathish ; Sekar, Suriya ; Raman, Chamundeeswari ; Pandiyan, Jeevan ; Ponnaiah, Jansirani
• Network pharmacology prediction and molecular docking-based strategy to explore the potential mechanism of squalene against inflammation
  Luke, Shana Sara ; Raj, M. Naveen ; Ramesh, Suraj ; Bhatt, N. Prasanth
• Systems biology approach: identification of hub genes, signaling pathways, and molecular docking of COL1A1 gene in cervical insufficiency
  Shah, Sushma ; Trivedi, Pooja ; Ghanchi, Mohammadfesal ; Sindhav, Gaurang ; Doshi, Haresh ; Verma, Ramtej J.
• Repurposing of clinically proven bioactive compounds for targeted treatment of Alzheimer’s disease using molecular docking approach
  Vasanth Kanth, Thasma Loganath Babu ; Raha, Archi ; Vijay Murali, R M. ; Yuvatha, Natesan ; Kumaran, Kasinathan ; Kirubakaran, Rangasamy ; ArulJothi, KN
• Molecular modelling and docking of cloned pectin lyases from Fusarium species
  Yadav, Kanchan ; Patel, Kavita ; Varghese, Mohan ; Mani, Ashutosh ; Yadav, Sangeeta ; Yadav, Dinesh
• Screening of a library of 4-aryl/heteroaryl-4H-fused pyrans for xanthine oxidase inhibition: synthesis, biological evaluation and docking studies
  Kaur, Ramandeep ; Naaz, Fatima ; Sharma, Sahil ; Mehndiratta, Samir ; Gupta, Manish Kumar ; Bedi, Preet Mohinder Singh ; Nepali, Kunal
• Identification of Cyanobacteria-Based Natural Inhibitors Against SARS-CoV-2 Druggable Target ACE2 Using Molecular Docking Study, ADME and Toxicity Analysis
  Sahu, Niharika ; Mishra, Sonal ; Kesheri, Minu ; Kanchan, Swarna ; Sinha, Rajeshwar P.
• Chromenone Derivatives as CRM1 Inhibitors for Targeting Glioblastoma
  Princiotto, Salvatore ; Jiménez, Lucía ; Domínguez, Lucía ; Sequeira, João G. N. ; Mourato, Cristiana ; Orea‐Soufi, Alba ; Santos, Bruno ; Dallavalle, Sabrina ; Machuqueiro, Miguel ; Ferreira, Bibiana I. ; Link, Wolfgang
• Investigation of the mechanism of Shen Qi Wan prescription in the treatment of T2DM via network pharmacology and molecular docking
  Zhao, Piaopiao ; Zhang, Xiaoxiao ; Gong, Yuning ; Li, Weihua ; Wu, Zengrui ; Tang, Yun ; Liu, Guixia
• Larvicidal activity against Aedes aegypti and molecular docking studies of compounds extracted from the endophytic fungus Aspergillus sp. isolated from Bertholletia excelsa Humn. & Bonpl
  Araújo, Inana F. ; Marinho, Victor Hugo de S. ; Sena, Iracirema da S. ; Curti, Jhone M. ; Ramos, Ryan da S. ; Ferreira, Ricardo M. A. ; Souto, Raimundo N. P. ; Ferreira, Irlon M.