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Biochemical simulations

Bioinformatics-driven discovery of novel EGFR kinase inhibitors as anti-cancer therapeutics: In silico screening and in vitro evaluation

Awwad A. Radwan, Fars Alanazi, Abdullah Al-Dhfyan

published 16 Apr 2024

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In silico study of alkaloids with quercetin nucleus for inhibition of SARS-CoV-2 protease and receptor cell protease

Ali Mohebbi, Marzieh Eskandarzadeh, Hanieh Zangi, Marzie Fatehi

published 16 Apr 2024

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Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

Riya Dua, Tulika Bhardwaj, Irshad Ahmad, Pallavi Somvanshi

published 16 Apr 2024

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Synthesis, molecular docking analysis, molecular dynamic simulation, ADMET, DFT, and drug likeness studies: Novel Indeno[1,2-b]pyrrol-4(1H)-one as SARS-CoV-2 main protease inhibitors

Davood Gheidari, Morteza Mehrdad, Mohammad Bayat

published 22 Mar 2024

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Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

A. K. M. Moyeenul Huq, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Aisha Tufail, Mohd Fadhlizil Fasihi Mohd Aluwi, Wan Maznah Wan Ishak, Md. Rabiul Islam, Saiful Nizam Tajuddin

published 14 Mar 2024

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Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Muhammad Farhan Sarwar, Afnan Zahra, Mudassar Fareed Awan, Sajed Ali, Muhammad Shafiq, Khursheed Muzammil

published 11 Mar 2024

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Boolean modeling of breast cancer signaling pathways uncovers mechanisms of drug synergy

Kittisak Taoma, Marasri Ruengjitchatchawalya, Monrudee Liangruksa, Teeraphan Laomettachit

published 23 Feb 2024

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Expanding the DNA editing toolbox: Novel lambda integrase variants targeting microalgal and human genome sequences

Jia Wei Siau, Asim Azhar Siddiqui, Sze Yi Lau, Srinivasaraghavan Kannan, Sabrina Peter, Yingying Zeng, Chandra Verma, Peter Droge, John F. Ghadessy

published 13 Feb 2024

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Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in Penaeus vannamei and Vibrio parahaemolyticus

Nur Fathiah Rosilan, Muhamad Arif Mohamad Jamali, Siti Aishah Sufira, Khor Waiho, Hanafiah Fazhan, Noraznawati Ismail, Yeong Yik Sung, Zeti-Azura Mohamed-Hussein, Azzmer Azzar Abdul Hamid, Nor Afiqah-Aleng

published 24 Jan 2024

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Secondary metabolites of Trichoderma spp. as EGFR tyrosine kinase inhibitors: Evaluation of anticancer efficacy through computational approach

H.G. Gowtham, Prasanna D. Revanasiddappa, Mahadevamurthy Murali, Sudarshana Brijesh Singh, M.R. Abhilash, Sushma Pradeep, Chandan Shivamallu, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Shiva Prasad Kollur

published 24 Jan 2024

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Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder

Magdi E. A. Zaki, Sami A. AL-Hussain, Aamal A. Al-Mutairi, Abdul Samad, Vijay H. Masand, Rahul G. Ingle, Vivek Digamber Rathod, Nikita Maruti Gaikwad, Summya Rashid, Pravin N. Khatale, Pramod V. Burakale, Rahul D. Jawarkar

published 16 Jan 2024

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Targeting Sirtuin 1 for therapeutic potential: Drug repurposing approach integrating docking and molecular dynamics simulations

Mohammed Alrouji, Fahad A. Alhumaydhi, Abdulrhman Alsayari, Sharaf E. Sharaf, Sheeba Shafi, Saleha Anwar, Moyad Shahwan, Akhtar Atiya, Anas Shamsi

published 20 Dec 2023

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Binding selectivity analysis of AURKs inhibitors through molecular dynamics simulation studies

Rima D. Alharthy, Ghulam Fatima, Numan Yousaf, Muhammad Shaheen Iqbal, Sadia Sattar, Abdullah R. Alanzi, Ijaz Ali, Muhammad Muddassar

published 19 Dec 2023

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