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Molecular docking

Design and synthesis of multi-functional small-molecule based inhibitors of amyloid-β aggregation: Molecular modeling and in vitro evaluation

Awwad A. Radwan, Fars K. Alanazi, Mohammad Raish

published 25 May 2023

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Comprehensive in silico analyses of flavonoids elucidating the drug properties against kidney disease by targeting AIM2

Mahmoud Kandeel, Muhammad Nasir Iqbal, Iqra Ali, Saima Malik, Abbeha Malik, Sheikh Arslan Sehgal

published 18 May 2023

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Identification of some bioactive compounds from Trignonella foenumgraecum as possible inhibitors of PPAR_ϒ for diabetes treatment through molecular docking studies, pharmacophore modelling and ADMET profiling: An in-silico study

Olayinka Sunday Okoh, AbdulbasitHaliru Yakubu, Abayomi Emmanuel Adegboyega, Daniel Ejim Uti, Uket Nta Obeten, Samuel Ali Agada, Folusho Oluwaloni, Grace Inioluwa Johnson, Leonard Paul Mela, Rita Onyekachukwu Asomadu, Opeyemi Iwaloye, Titilayo Omolara Johnson, Obasi Uche. Orji

published 18 May 2023

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A predicted structure of NADPH Oxidase 1 identifies key components of ROS generation and strategies for inhibition

Yezhou Liu, Shiyu Liang, Danfeng Shi, Yue Zhang, Chen Bai, Richard D. Ye

published 03 May 2023

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In silico elucidation of potential drug targets against oxygenase domain of Human eNOS Dysfunction

Abbeha Malik, Muhammad Nasir Iqbal, Sidrah Ashraf, Muhammad Saleem Khan, Samar Shahzadi, Muhammad Farhan Shafique, Zureesha Sajid, Muhammad Sajid, Sheikh Arslan Sehgal

published 26 Apr 2023

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Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations

Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita Rajkhowa, Ashwani Sharma, Subrata Sinha, Said Belaaouad

published 20 Apr 2023

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Enhancement of neutrophil chemotaxis by trans-anethole-treated Staphylococcus aureus strains

Paweł Kwiatkowski, Aleksandra Tabiś, Peter Sobolewski, Wojciech Płaziński, Agata Pruss, Monika Sienkiewicz, Barbara Dołęgowska, Iwona Wojciechowska-Koszko

published 07 Apr 2023

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Interleukin-10 as Covid-19 biomarker targeting KSK and its analogues: Integrated network pharmacology

Vidhya Rajalakshmi V., Akilandeswari Ramu, Jayaprakash Chinnappan, Palanivel Velmurugan, Rajiv Pathak, Rami Adel Pashameah, Atif Abdulwahab A. Oyouni, Osama M. Al-Amer, Mohammed I. Alasseiri, Abdullah Hamadi, Mansuor A. Alanazi, Thangavelu Sathiamoorthi

published 29 Mar 2023

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Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, Tika Ram Lamichhane, Rajendra Adhikari, Achyut Adhikari

published 16 Mar 2023

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Identification of host genomic biomarkers from multiple transcriptomics datasets for diagnosis and therapies of SARS-CoV-2 infections

Bandhan Sarker, Md. Matiur Rahaman, Md. Ariful Islam, Muhammad Habibulla Alamin, Md. Maidul Husain, Farzana Ferdousi, Md. Asif Ahsan, Md. Nurul Haque Mollah

published 13 Mar 2023

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Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus

Tejaswini Maradesha, Reshma Mary Martiz, Shashank M. Patil, Ashwini Prasad, Abdullatif Taha Babakr, Ekaterina Silina, Victor Stupin, Raghu Ram Achar, Ramith Ramu

published 30 Jan 2023

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Curcumin’s mechanism of action against ischemic stroke: A network pharmacology and molecular dynamics study

Yangyang Wang, Guoxiu Zu, Ying Yu, Jiqin Tang, Tao Han, Chengdong Zhang

published 04 Jan 2023

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Synthesis, antimicrobial and molecular docking study of structural analogues of 3-((5-(dimethylcarbamoyl)pyrrolidin-3-yl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Saharish Khaliq, Mohsin Abbas Khan, Irshad Ahmad, Imtiaz Ahmad, Javed Ahmed, Farhat Ullah

published 27 Dec 2022

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