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Citations (47)
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Annu Verma, Ritu Jakhar, Dev Kumar, Vijay Kumar, Twinkle Dhillon, Mehak Dangi & Anil Kumar Chhillar. (2023) A computational approach to discover antioxidant and anti-inflammatory attributes of silymarin derived from Silybum marianum by comparison with hydroxytyrosol. Journal of Biomolecular Structure and Dynamics 41:20, pages 11101-11121.
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Md. Imtaiyaz Hassan, Darakshan Anjum, Taj Mohammad, Manzar Alam, Mohd Shahnawaz Khan, Moyad Shahwan, Anas Shamsi & Dharmendra Kumar Yadav. (2023) Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy. Journal of Biomolecular Structure and Dynamics 41:20, pages 10558-10568.
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Pallabi Banerjee, Anshuman Chandra, Taj Mohammad, Nagendra Singh, Md. Imtaiyaz Hassan & Imteyaz Qamar. (2023) Identification of high-affinity pyridoxal kinase inhibitors targeting cancer therapy: an integrated docking and molecular dynamics simulation approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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Daniel Ferreira de Lima Neto, Vagner Fonseca, Ronaldo Jesus, Leonardo Hermes Dutra, Layssa Miranda de Oliveria Portela, Carla Freitas, Eduardo Fillizola, Breno Soares, André Luiz de Abreu, Sandeep Twiari, Vasco Azevedo, Aristóteles Goes-Neto, Arnaldo Correia de Medeiros, Norberto Peporine Lopes, Paolo Marinho de Andrade Zanotto & Rodrigo Bentes Kato. (2023) Molecular dynamics simulations of the SARS-CoV-2 Spike protein and variants of concern: structural evidence for convergent adaptive evolution. Journal of Biomolecular Structure and Dynamics 41:12, pages 5789-5801.
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Awadhesh Kumar Verma, Shilpa Sharma, Abhilash Jayaraj & Shashank Deep. (2023) In silico study of interaction of (ZnO)12 nanocluster to glucose oxidase-FAD in absence and presence of glucose. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-9.
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Sonam Roy, Shama Khan, Deeba Shamim Jairajpuri, Afzal Hussain, Mohamed F. Alajmi, Asimul Islam, Suaib Luqman, Suhel Parvez & Md. Imtaiyaz Hassan. (2022) Investigation of sphingosine kinase 1 inhibitory potential of cinchonine and colcemid targeting anticancer therapy. Journal of Biomolecular Structure and Dynamics 40:14, pages 6350-6362.
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Shama Khan, Zeynab Fakhar, Afzal Hussain, Aijaz Ahmad, Deeba Shamim Jairajpuri, Mohamed F. Alajmi & Md. Imtaiyaz Hassan. (2022) Structure-based identification of potential SARS-CoV-2 main protease inhibitors. Journal of Biomolecular Structure and Dynamics 40:8, pages 3595-3608.
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Rasoul Eslami-Farsani, Sadegh Farhadian & Behzad Shareghi. (2022) Exploring the structural basis of conformational alterations of myoglobin in the presence of spermine through computational modeling, molecular dynamics simulations, and spectroscopy methods. Journal of Biomolecular Structure and Dynamics 40:8, pages 3581-3594.
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Ahmad Abu Turab Naqvi, Deeba Shamim Jairajpuri, Afzal Hussain, Gulam Mustafa Hasan, Mohamed F. Alajmi & Md. Imtaiyaz Hassan. (2021) Impact of glioblastoma multiforme associated mutations on the structure and function of MAP/microtubule affinity regulating kinase 4. Journal of Biomolecular Structure and Dynamics 39:5, pages 1781-1794.
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Khattab Al-Khafaji & Tugba Taskin Tok. (2021) Understanding the mechanism of amygdalin’s multifunctional anti-cancer action using computational approach. Journal of Biomolecular Structure and Dynamics 39:5, pages 1600-1610.
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Taj Mohammad, Kaynat Arif, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Md. Tabish Rehman & Imtaiyaz Hassan. (2021) Identification of high-affinity inhibitors of pyruvate dehydrogenase kinase-3: towards therapeutic management of cancer. Journal of Biomolecular Structure and Dynamics 39:2, pages 586-594.
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Mohd. Amir, Shahzaib Ahamad, Taj Mohammad, Deeba Shamim Jairajpuri, Gulam Mustafa Hasan, Ravins Dohare, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2021) Investigation of conformational dynamics of Tyr89Cys mutation in protection of telomeres 1 gene associated with familial melanoma. Journal of Biomolecular Structure and Dynamics 39:1, pages 35-44.
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Aditi Singh, Mriganko Das & Abhinav Grover. (2020) Molecular mechanism of acetoacetyl-CoA enhanced kinetics for increased bioplastic production from Cupriavidus necator 428. Journal of Biomolecular Structure and Dynamics 38:3, pages 827-840.
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Articles from other publishers (34)
Manzar Alam, Summya Rashid, Kisa Fatima, Mohd Adnan, Alaa Shafie, Mohammad Salman Akhtar, A.H. Ganie, Sayed M. Eldin, Asimul Islam, Ilyas Khan & Md. Imtaiyaz Hassan. (2023) Biochemical features and therapeutic potential of α-Mangostin: Mechanism of action, medicinal values, and health benefits. Biomedicine & Pharmacotherapy 163, pages 114710.
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Xun Cheng, Shichuan Chang, Bujuan Zhang, Xianqin Luo, Hui Rao, Roozbeh Sabetvand & Davood Toghraie. (2023) Investigation the change in the atomic stability of 3DN5 and 5OTF (cancer cells and microvascular cells) structures by increasing initial pressure: A molecular dynamics approach. Materials Chemistry and Physics 301, pages 127555.
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Huanlei Wang, As'ad Alizadeh, Azher M. Abed, Anahita Piranfar, Ghassan Fadhil Smaisim, Salema K. Hadrawi, Hussein Zekri, Davood Toghraie & Maboud Hekmatifar. (2023) Investigation of the effects of porosity and volume fraction on the atomic behavior of cancer cells and microvascular cells of 3DN5 and 5OTF macromolecular structures during hematogenous metastasis using the molecular dynamics method. Computers in Biology and Medicine 158, pages 106832.
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Ruijie Wang, Wenjie Zhang, Hailong Ma, Duohong Zou, Zhiyuan Zhang & Shaoyi Wang. (2022) Structural insights into the binding of zoledronic acid with RANKL via computational simulations. Frontiers in Molecular Biosciences 9.
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Khadijeh Tavakoli Hafshejani, Nasrin Sohrabi, Mahboube Eslami Moghadam & Mohsen Oftadeh. (2022) Investigation of the physico-chemical interaction of ct-DNA with Anticancer Glycine Derivative of Pt-complex by applying docking and MD simulation methods and multi-spectroscopic techniques. Journal of Molecular Structure 1263, pages 133115.
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Manzar Alam, Gulam Mustafa Hasan, Md Meraj Ansari, Rishi Sharma, Dharmendra Kumar Yadav & Md Imtaiyaz Hassan. (2022) Therapeutic implications and clinical manifestations of thymoquinone. Phytochemistry 200, pages 113213.
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Mohd Yousuf, Anas Shamsi, Taj Mohammad, Naved Azum, Sulaiman Y. M. Alfaifi, Abdullah M. Asiri, Abdelbaset Mohamed Elasbali, Asimul Islam, Md Imtaiyaz Hassan & Qazi Mohd Rizwanul Haque. (2022) Inhibiting Cyclin-Dependent Kinase 6 by Taurine: Implications in Anticancer Therapeutics. ACS Omega 7:29, pages 25844-25852.
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Faez Iqbal Khan, Md. Tabish Rehman, Fathima Sameena, Tabish Hussain, Mohamed F AlAjmi, Dakun Lai & Md. Khurshid Alam Khan. (2022) Investigating the binding mechanism of topiramate with bovine serum albumin using spectroscopic and computational methods. Journal of Molecular Recognition 35:7.
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Saleha Anwar, Debarati DasGupta, Naved Azum, Sulaiman Y.M. Alfaifi, Abdullah M. Asiri, Fahad A. Alhumaydhi, Suliman A. Alsagaby, Sharaf E. Sharaf, Moyad Shahwan & Md. Imtaiyaz Hassan. (2022) Inhibition of PDK3 by artemisinin, a repurposed antimalarial drug in cancer therapy. Journal of Molecular Liquids 355, pages 118928.
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Shabnam Ghahremanian, Mohammad Mehdi Rashidi, Kimai Raeisi & Davood Toghraie. (2022) Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review. Journal of Molecular Liquids 354, pages 118901.
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Mohd Yousuf, Asghar Ali, Parvez Khan, Farah Anjum, Abdelbaset Mohamed Elasbali, Asimul Islam, Dharmendra Kumar Yadav, Alaa Shafie, Qazi Mohd. Rizwanul Haque & Md. Imtaiyaz Hassan. (2022) Insights into the Antibacterial Activity of Prolactin-Inducible Protein against the Standard and Environmental MDR Bacterial Strains. Microorganisms 10:3, pages 597.
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Wilson Luna Machado Alencar, Tiago da Silva Arouche, Abel Ferreira Gomes Neto, Teodorico de Castro Ramalho, Raul Nunes de Carvalho Júnior & Antonio Maia de Jesus Chaves Neto. (2022) Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics. Scientific Reports 12:1.
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Shoaib Alam, Taj Mohammad, Rayees A. Padder, Md. Imtaiyaz Hassan & Mohammad Husain. (2021) Thymoquinone and quercetin induce enhanced apoptosis in non‐small cell lung cancer in combination through the Bax/Bcl2 cascade. Journal of Cellular Biochemistry 123:2, pages 259-274.
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Na Li, Xi Yang, Fengping Chen, Guofang Zeng, Like Zhou, Xiaoke Li & Xun Tuo. (2022) Spectroscopic and in silico insight into the interaction between dicofol and human serum albumin. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 264, pages 120277.
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Manzar Alam, Ahmad Abu Turab Naqvi & Md. Imtaiyaz Hassan. 2022. Systems Biomedicine Approaches in Cancer Research. Systems Biomedicine Approaches in Cancer Research
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Elham Raeessi-Babaheydari, Sadegh Farhadian & Behzad Shareghi. (2021) Comparative studies on the interaction of ascorbic acid with gastric enzyme using multispectroscopic and docking methods. Journal of Molecular Structure 1245, pages 131270.
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Faez Iqbal Khan, Tongzhou Kang, Haider Ali & Dakun Lai. (2021) Remdesivir Strongly Binds to RNA-Dependent RNA Polymerase, Membrane Protein, and Main Protease of SARS-CoV-2: Indication From Molecular Modeling and Simulations. Frontiers in Pharmacology 12.
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Cheng Shi, Song Liu & Guocheng Du. (2021) CityApps: A bioinformatics tool for predicting the key residues of enzymes weakly interacting with monovalent metal ions. Process Biochemistry 104, pages 76-82.
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Deeba Shamim Jairajpuri, Afzal Hussain, Khalida Nasreen, Taj Mohammad, Farah Anjum, Md. Tabish Rehman, Gulam Mustafa Hasan, Mohamed F. Alajmi & Md. Imtaiyaz Hassan. (2021) Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations. Saudi Journal of Biological Sciences 28:4, pages 2423-2431.
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Arabinda Mahanty, Srikanta Lenka, Prakash Chandra Rath, S. Raghu & S. R. Prabhukarthikeyan. (2020) In silico docking of natural compounds from plants against Rhizoctonia solani pectate lyase. Journal of Proteins and Proteomics 12:1, pages 63-69.
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Kehinde F. Omolabi, Clement Agoni, Fisayo A. Olotu & Mahmoud E. S. Soliman. (2020) Molecular Basis of P131 Cryptosporidial-IMPDH Selectivity—A Structural, Dynamical and Mechanistic Stance. Cell Biochemistry and Biophysics 79:1, pages 11-24.
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Kehinde F. Omolabi, Emmanuel A. Iwuchukwu, Clement Agoni, Fisayo A. Olotu & Mahmoud E. S. Soliman. (2021) A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase. Journal of Molecular Modeling 27:2.
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Mohd Yousuf, Parvez Khan, Anas Shamsi, Mohd Shahbaaz, Gulam Mustafa Hasan, Qazi Mohd Rizwanul Haque, Alan Christoffels, Asimul Islam & Md. Imtaiyaz Hassan. (2020) Inhibiting CDK6 Activity by Quercetin Is an Attractive Strategy for Cancer Therapy. ACS Omega 5:42, pages 27480-27491.
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Faez Iqbal Khan, Preeti Gupta, Sonam Roy, Naved Azum, Khalid A. Alamry, Abdullah M. Asiri, Dakun Lai & Md. Imtaiyaz Hassan. (2020) Mechanistic insights into the urea-induced denaturation of human sphingosine kinase 1. International Journal of Biological Macromolecules 161, pages 1496-1505.
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Saleha Anwar, Anas Shamsi, Rajiv K. Kar, Aarfa Queen, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Structural and biochemical investigation of MARK4 inhibitory potential of cholic acid: Towards therapeutic implications in neurodegenerative diseases. International Journal of Biological Macromolecules 161, pages 596-604.
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Khattab Al-Khafaji & Tugba Taskin Tok. (2020) Molecular dynamics simulation, free energy landscape and binding free energy computations in exploration the anti-invasive activity of amygdalin against metastasis. Computer Methods and Programs in Biomedicine 195, pages 105660.
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Preeti Gupta, Shama Khan, Zeynab Fakhar, Afzal Hussain, Md. Tabish Rehman, Mohamed F. AlAjmi, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Identification of Potential Inhibitors of Calcium/Calmodulin-Dependent Protein Kinase IV from Bioactive Phytoconstituents. Oxidative Medicine and Cellular Longevity 2020, pages 1-14.
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Saleha Anwar, Anas Shamsi, Mohd Shahbaaz, Aarfa Queen, Parvez Khan, Gulam Mustafa Hasan, Asimul Islam, Mohamed F. Alajmi, Afzal Hussain, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Rosmarinic Acid Exhibits Anticancer Effects via MARK4 Inhibition. Scientific Reports 10:1.
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Mohd Yousuf, Anas Shamsi, Parvez Khan, Mohd Shahbaaz, Mohamed F. AlAjmi, Afzal Hussain, Gulam Mustafa Hassan, Asimul Islam, Qazi Mohd Rizwanul Haque & Md. Imtaiyaz Hassan. (2020) Ellagic Acid Controls Cell Proliferation and Induces Apoptosis in Breast Cancer Cells via Inhibition of Cyclin-Dependent Kinase 6. International Journal of Molecular Sciences 21:10, pages 3526.
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Saleha Anwar, Taj Mohammad, Anas Shamsi, Aarfa Queen, Shahnaz Parveen, Suaib Luqman, Gulam Mustafa Hasan, Khalid A. Alamry, Naved Azum, Abdullah M. Asiri & Md. Imtaiyaz Hassan. (2020) Discovery of Hordenine as a Potential Inhibitor of Pyruvate Dehydrogenase Kinase 3: Implication in Lung Cancer Therapy. Biomedicines 8:5, pages 119.
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Taj Mohammad, Shiza Siddiqui, Anas Shamsi, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan. (2020) Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies. Molecules 25:4, pages 823.
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Taj Mohammad, Sagar Batra, Rashmi Dahiya, Mohammad Hassan Baig, Irfan Ahmad Rather, Jae-June Dong & Imtaiyaz Hassan. (2019) Identification of High-Affinity Inhibitors of Cyclin-Dependent Kinase 2 Towards Anticancer Therapy. Molecules 24:24, pages 4589.
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Ahmad Abu Turab Naqvi, Mohamed F. Alajmi, Tabish Rehman, Afzal Hussain & Imtaiyaz Hassan. (2019) Effects of Pro1266Leu mutation on structure and function of glycoprotein Ib binding domain of von Willebrand factor. Journal of Cellular Biochemistry 120:10, pages 17847-17857.
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Sadegh Farhadian, Behzad Shareghi, Sanaz Asgharzadeh, Mina Rajabi & Habib Asadi. (2019) Structural characterization of α‑chymotrypsin after binding to curcumin: Spectroscopic and computational analysis of their binding mechanism. Journal of Molecular Liquids 289, pages 111111.
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