Experimental and theoretical studies on structural changes in the microtubule affinity-regulating kinase 4 (MARK4) protein induced by N-hetarenes: a new class of therapeutic candidates for Alzheimer’s disease

Ashanul Haque, Khalaf M. Alenezi, Mohd. Saeed Maulana Abdul Rasheed, Md. Ataur Rahman, Saleha Anwar, Shahzaib Ahamad and Dinesh Gupta

Front. Med., 2025, 12
DOI: 10.3389/fmed.2025.1529845

Targeting Leishmania donovani sterol methyltransferase for leads using pharmacophore modeling and computational molecular mechanics studies

Patrick O. Sakyi, Emmanuel Broni, Richard K. Amewu, Whelton A. Miller, Michael D. Wilson and Samuel K. Kwofie

Informatics in Medicine Unlocked, 2023, 37, 101162
DOI: 10.1016/j.imu.2023.101162

Natural products can be used in therapeutic management of COVID-19: Probable mechanistic insights

Sabeeha Ali, Manzar Alam, Fatima Khatoon, Urooj Fatima, Abdelbaset Mohamed Elasbali, Mohd Adnan, Asimul Islam, Md. Imtaiyaz Hassan, Mejdi Snoussi and Vincenzo De Feo

Biomedicine & Pharmacotherapy, 2022, 147, 112658
DOI: 10.1016/j.biopha.2022.112658

Ellagic Acid Controls Cell Proliferation and Induces Apoptosis in Breast Cancer Cells via Inhibition of Cyclin-Dependent Kinase 6

Mohd Yousuf, Anas Shamsi, Parvez Khan, Mohd Shahbaaz, Mohamed F. AlAjmi, Afzal Hussain, Gulam Mustafa Hassan, Asimul Islam, Qazi Mohd Rizwanul Haque and Md. Imtaiyaz Hassan

IJMS, 2020, 21, 3526
DOI: 10.3390/ijms21103526

Targeting inhibition of microtubule affinity regulating kinase 4 by Harmaline: Strategy to combat Alzheimer's disease

Mohd Adnan, Saleha Anwar, Debarati DasGupta, Mitesh Patel, Abdelbaset Mohamed Elasbali, Hassan H. Alhassan, Alaa Shafie, Arif Jamal Siddiqui, Fevzi Bardakci, Mejdi Snoussi and Md. Imtaiyaz Hassan

International Journal of Biological Macromolecules, 2023, 224, 188
DOI: 10.1016/j.ijbiomac.2022.10.115

Identification and evaluation of glutathione conjugate gamma-l-glutamyl-l-cysteine for improved drug delivery to the brain

Saman Fatima, Taj Mohammad, Deeba Shamim Jairajpuri, Md Tabish Rehman, Afzal Hussain, Mohammed Samim, Farhan Jalees Ahmad, Mohammed F. Alajmi and Md. Imtaiyaz Hassan

Journal of Biomolecular Structure and Dynamics, 2020, 38, 3610
DOI: 10.1080/07391102.2019.1664937

Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase

Farah Anjum, Taj Mohammad, Abdulraheem Ali Almalki, Omar Akhtar, Bekhzod Abdullaev and Md. Imtaiyaz Hassan

OMICS: A Journal of Integrative Biology, 2021, 25, 580
DOI: 10.1089/omi.2021.0107

A Review of In Silico Approaches for Discovering Natural Viral Protein Inhibitors in Aquaculture Disease Control

Luu Tang Phuc Khang, Nguyen Dinh‐Hung, Sk Injamamul Islam, Sefti Heza Dwinanti, Samuel Mwakisha Mwamburi, Patima Permpoonpattana and Nguyen Vu Linh

Journal of Fish Diseases, 2025, 48
DOI: 10.1111/jfd.14120

Ellagic Acid and Schisandrins: Natural Biaryl Polyphenols with Therapeutic Potential to Overcome Multidrug Resistance in Cancer

Sabesan Yoganathan, Anushan Alagaratnam, Nikita Acharekar and Jing Kong

Cells, 2021, 10, 458
DOI: 10.3390/cells10020458

Structure-Guided Approach to Discover Tuberosin as a Potent Activator of Pyruvate Kinase M2, Targeting Cancer Therapy

Mohd Adnan, Anas Shamsi, Abdelbaset Elasbali, Arif Siddiqui, Mitesh Patel, Nawaf Alshammari, Salem Alharethi, Hassan Alhassan, Fevzi Bardakci and Md. Hassan

IJMS, 2022, 23, 13172
DOI: 10.3390/ijms232113172

Therapeutic implications and clinical manifestations of thymoquinone

Manzar Alam, Gulam Mustafa Hasan, Md Meraj Ansari, Rishi Sharma, Dharmendra Kumar Yadav and Md Imtaiyaz Hassan

Phytochemistry, 2022, 200, 113213
DOI: 10.1016/j.phytochem.2022.113213

Inhibiting Leishmania donovani Sterol Methyltransferase to Identify Lead Compounds Using Molecular Modelling

Patrick O. Sakyi, Samuel K. Kwofie, Julius K. Tuekpe, Theresa M. Gwira, Emmanuel Broni, Whelton A. Miller, Michael D. Wilson and Richard K. Amewu

Pharmaceuticals, 2023, 16, 330
DOI: 10.3390/ph16030330

A computational approach to discover antioxidant and anti-inflammatory attributes of silymarin derived from Silybum marianum by comparison with hydroxytyrosol

Annu Verma, Ritu Jakhar, Dev Kumar, Vijay Kumar, Twinkle Dhillon, Mehak Dangi and Anil Kumar Chhillar

Journal of Biomolecular Structure and Dynamics, 2023, 41, 11101
DOI: 10.1080/07391102.2022.2159879

Insight into the Biological Roles and Mechanisms of Phytochemicals in Different Types of Cancer: Targeting Cancer Therapeutics

Taghreed A. Majrashi, Saad Ali Alshehri, Abdulrhman Alsayari, Abdullatif Bin Muhsinah, Mohammad Alrouji, Asma M. Alshahrani, Anas Shamsi and Akhtar Atiya

Nutrients, 2023, 15, 1704
DOI: 10.3390/nu15071704

Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies

Asifa Khan, Taj Mohammad, Anas Shamsi, Afzal Hussain, Mohamed F. Alajmi, Syed Akhtar Husain, Mohammad Askandar Iqbal and Md. Imtaiyaz Hassan

Journal of Biomolecular Structure and Dynamics, 2022, 40, 10319
DOI: 10.1080/07391102.2021.1942217

Discovery of Harmaline as a Potent Inhibitor of Sphingosine Kinase-1: A Chemopreventive Role in Lung Cancer

Sonam Roy, Taj Mohammad, Preeti Gupta, Rashmi Dahiya, Shahnaz Parveen, Suaib Luqman, Gulam Mustafa Hasan and Md. Imtaiyaz Hassan

ACS Omega, 2020, 5, 21550
DOI: 10.1021/acsomega.0c02165

Design and Development of Novel Urea, Sulfonyltriurea, and Sulfonamide Derivatives as Potential Inhibitors of Sphingosine Kinase 1

Sonam Roy, Amarjyoti Das Mahapatra, Taj Mohammad, Preeti Gupta, Mohamed F. Alajmi, Afzal Hussain, Md. Tabish Rehman, Bhaskar Datta and Md. Imtaiyaz Hassan

Pharmaceuticals, 2020, 13, 118
DOI: 10.3390/ph13060118

Investigating the role of thymol as a promising inhibitor of pyruvate dehydrogenase kinase 3 for targeted cancer therapy

Deeba Shamim Jairajpuri, Shama Khan, Saleha Anwar, Afzal Hussain, Mohamed F. Alajmi and Imtaiyaz Hassan

International Journal of Biological Macromolecules, 2024, 259, 129314
DOI: 10.1016/j.ijbiomac.2024.129314

Apoptotic, Cytotoxic and Antimigratory Activities of Phenolic Compounds

H. Yüce, Y. Şahin, N. Başak Türkmen, D. Aşkin Özek, S. Ünüvar and O. Çiftçi

J Evol Biochem Phys, 2022, 58, 1819
DOI: 10.1134/S0022093022060138

Investigating binding mechanism of thymoquinone to human transferrin, targeting Alzheimer's disease therapy

Bin Xue, Debarati DasGupta, Manzar Alam, Mohd Shahnawaz Khan, Shuo Wang, Anas Shamsi, Asimul Islam and Md. Imtaiyaz Hassan

J of Cellular Biochemistry, 2022, 123, 1381
DOI: 10.1002/jcb.30299

Synthesis, Structural Modification, and Bioactivity Evaluation of Substituted Acridones as Potent Microtubule Affinity-Regulating Kinase 4 Inhibitors

Maria Voura, Saleha Anwar, Ioanna Sigala, Eleftheria Parasidou, Souzanna Fragoulidou, Md. Imtaiyaz Hassan and Vasiliki Sarli

ACS Pharmacol. Transl. Sci., 2023, 6, 1052
DOI: 10.1021/acsptsci.3c00084

Novel phytochemical inhibitors targeting monkeypox virus thymidine and serine/threonine kinase: integrating computational modeling and molecular dynamics simulation

Mitesh Patel, Abdulrahman S. Bazaid, Esam I. Azhar, Hattan S. Gattan, Naif K. Binsaleh, Mirav Patel, Malvi Surti and Mohd Adnan

Journal of Biomolecular Structure and Dynamics, 2023, 41, 13679
DOI: 10.1080/07391102.2023.2179547

Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations

Deeba Shamim Jairajpuri, Afzal Hussain, Khalida Nasreen, Taj Mohammad, Farah Anjum, Md. Tabish Rehman, Gulam Mustafa Hasan, Mohamed F. Alajmi and Md. Imtaiyaz Hassan

Saudi Journal of Biological Sciences, 2021, 28, 2423
DOI: 10.1016/j.sjbs.2021.01.040

Determination of the Interleukin‐8 Inhibitory Properties of Naringin and Hesperidin Compounds by Molecular Dynamics

Mohammad Y. Alshahrani, Ali G. Alkhathami, Saad Ali Alshehri, Shadma Wahab, Nazim Nasir, Sara Al Atif, Albatul Alshaikh and Subhash Chandra

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202404718

Exploring anticancer activity of baicalin, naringenin, and noscapine via binding and inhibition of sphingosine kinase 1

Ilma Shakeel, Taj Mohammad, Shaista Haider, Afzal Hussain, Mohamed F. AlAjmi, Anindita Chakrabarty, Sukhwinder Singh Sohal, Mohammad Afzal and Md. Imtaiyaz Hassan

3 Biotech, 2025, 15
DOI: 10.1007/s13205-025-04356-9

Evaluation of binding and inhibition mechanism of dietary phytochemicals with sphingosine kinase 1: Towards targeted anticancer therapy

Preeti Gupta, Taj Mohammad, Rashmi Dahiya, Sonam Roy, Omar Mohammed Ali Noman, Mohamed F. Alajmi, Afzal Hussain and Md. Imtaiyaz Hassan

Sci Rep, 2019, 9
DOI: 10.1038/s41598-019-55199-3

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

Taj Mohammad, Shiza Siddiqui, Anas Shamsi, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Faizan Ahmad and Md. Imtaiyaz Hassan

Molecules, 2020, 25, 823
DOI: 10.3390/molecules25040823

Ellagic acid as a potent anticancer drug: A comprehensive review on in vitro, in vivo, in silico, and drug delivery studies

Arash Mohammadinejad, Taraneh Mohajeri, Ghazaleh Aleyaghoob, Fatemeh Heidarian and Reza Kazemi Oskuee

Biotech and App Biochem, 2022, 69, 2323
DOI: 10.1002/bab.2288

A Drug Discovery Approach to a Reveal Novel Antioxidant Natural Source: The Case of Chestnut Burr Biomass

Alfonso Trezza, Michela Geminiani, Giuseppe Cutrera, Elena Dreassi, Luisa Frusciante, Stefania Lamponi, Ottavia Spiga and Annalisa Santucci

IJMS, 2024, 25, 2517
DOI: 10.3390/ijms25052517

Ellagic Acid and Cancer Hallmarks: Insights from Experimental Evidence

Martina Čižmáriková, Radka Michalková, Ladislav Mirossay, Gabriela Mojžišová, Martina Zigová, Annamária Bardelčíková and Ján Mojžiš

Biomolecules, 2023, 13, 1653
DOI: 10.3390/biom13111653

Biochemical features and therapeutic potential of α-Mangostin: Mechanism of action, medicinal values, and health benefits

Manzar Alam, Summya Rashid, Kisa Fatima, Mohd Adnan, Alaa Shafie, Mohammad Salman Akhtar, A.H. Ganie, Sayed M. Eldin, Asimul Islam, Ilyas Khan and Md. Imtaiyaz Hassan

Biomedicine & Pharmacotherapy, 2023, 163, 114710
DOI: 10.1016/j.biopha.2023.114710

Targeting pyruvate dehydrogenase kinase signaling in the development of effective cancer therapy

Saleha Anwar, Anas Shamsi, Taj Mohammad, Asimul Islam and Md. Imtaiyaz Hassan

Biochimica et Biophysica Acta (BBA) - Reviews on Cancer, 2021, 1876, 188568
DOI: 10.1016/j.bbcan.2021.188568

Comparative investigation on interaction between potent antimalarials and human serum albumin using multispectroscopic and computational approaches

Kashish Azeem, Mofieed Ahmed, Amad Uddin, Shailja Singh, Rajan Patel and Mohammad Abid

Luminescence, 2023, 38, 2018
DOI: 10.1002/bio.4590

Studying the interaction of drug/ligand with serum albumin

Sharmin Siddiqui, Faisal Ameen, Sayeed ur Rehman, Tarique Sarwar and Mohammad Tabish

Journal of Molecular Liquids, 2021, 336, 116200
DOI: 10.1016/j.molliq.2021.116200

Structural and biochemical investigation of MARK4 inhibitory potential of cholic acid: Towards therapeutic implications in neurodegenerative diseases

Saleha Anwar, Anas Shamsi, Rajiv K. Kar, Aarfa Queen, Asimul Islam, Faizan Ahmad and Md. Imtaiyaz Hassan

International Journal of Biological Macromolecules, 2020, 161, 596
DOI: 10.1016/j.ijbiomac.2020.06.078

Structure-based investigation of pyruvate dehydrogenase kinase-3 inhibitory potential of thymoquinone, targeting lung cancer therapy

Bader S. Alotaibi, Mohammed Ageeli Hakami, Saleha Anwar, Wedad Mawkili, Amirah Albaqami and Md. Imtaiyaz Hassan

International Journal of Biological Macromolecules, 2024, 265, 131064
DOI: 10.1016/j.ijbiomac.2024.131064

Effect of pH on the structure and function of pyruvate dehydrogenase kinase 3: Combined spectroscopic and MD simulation studies

Saleha Anwar, Rajiv K. Kar, Md. Anzarul Haque, Rashmi Dahiya, Preeti Gupta, Asimul Islam, Faizan Ahmad and Md. Imtaiyaz Hassan

International Journal of Biological Macromolecules, 2020, 147, 768
DOI: 10.1016/j.ijbiomac.2020.01.218

Homology Modeling, de Novo Design of Ligands, and Molecular Docking Identify Potential Inhibitors of Leishmania donovani 24-Sterol Methyltransferase

Patrick O. Sakyi, Emmanuel Broni, Richard K. Amewu, Whelton A. Miller, Michael D. Wilson and Samuel Kojo Kwofie

Front. Cell. Infect. Microbiol., 2022, 12
DOI: 10.3389/fcimb.2022.859981

Structure-based identification of potential SARS-CoV-2 main protease inhibitors

Shama Khan, Zeynab Fakhar, Afzal Hussain, Aijaz Ahmad, Deeba Shamim Jairajpuri, Mohamed F. Alajmi and Md. Imtaiyaz Hassan

Journal of Biomolecular Structure and Dynamics, 2022, 40, 3595
DOI: 10.1080/07391102.2020.1848634

Investigating role of plumbagin in preventing neurodegenerative diseases via inhibiting microtubule affinity regulating kinase 4

Mohd Adnan, Debarati DasGupta, Saleha Anwar, Mitesh Patel, Arif Jamal Siddiqui, Fevzi Bardakci, Mejdi Snoussi and Md. Imtaiyaz Hassan

Journal of Molecular Liquids, 2023, 384, 122267
DOI: 10.1016/j.molliq.2023.122267

A multi-spectroscopic and computational simulations study to delineate the interaction between antimalarial drug hydroxychloroquine and human serum albumin

Kashish Azeem, Mofieed Ahmed, Taj Mohammad, Amad Uddin, Anas Shamsi, Md. Imtaiyaz Hassan, Shailja Singh, Rajan Patel and Mohammad Abid

Journal of Biomolecular Structure and Dynamics, 2023, 41, 6377
DOI: 10.1080/07391102.2022.2107077

Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review

Shabnam Ghahremanian, Mohammad Mehdi Rashidi, Kimai Raeisi and Davood Toghraie

Journal of Molecular Liquids, 2022, 354, 118901
DOI: 10.1016/j.molliq.2022.118901

Apigenin-mediated MARK4 inhibition: a novel approach in advancing Alzheimer’s disease therapeutics

Afzal Hussain, Deeba Shamim Jairajpuri, Saleha Anwar, Arunabh Choudhury, Mohammed F. Hawwal, Anam Firdous, Mohamed F. Alajmi and Md. Imtaiyaz Hassan

Mol Divers, 2025
DOI: 10.1007/s11030-025-11104-x

Integrated virtual screening and MD simulation study to discover potential inhibitors of Lyn-kinase: targeting cancer therapy

Md. Imtaiyaz Hassan, Darakshan Anjum, Taj Mohammad, Manzar Alam, Mohd Shahnawaz Khan, Moyad Shahwan, Anas Shamsi and Dharmendra Kumar Yadav

Journal of Biomolecular Structure and Dynamics, 2023, 41, 10558
DOI: 10.1080/07391102.2022.2154849

Synthesis and biological activity of bisindole derivatives as novel MARK4 inhibitors

Maria Voura, Saleha Anwar, Savvas Thysiadis, Parvez Κhan, Panagiotis Dalezis, Dimitrios T. Trafalis, Md Imtaiyaz Hassan and Vasiliki Sarli

European Journal of Medicinal Chemistry Reports, 2022, 6, 100076
DOI: 10.1016/j.ejmcr.2022.100076

Discovery of Hordenine as a Potential Inhibitor of Pyruvate Dehydrogenase Kinase 3: Implication in Lung Cancer Therapy

Saleha Anwar, Taj Mohammad, Anas Shamsi, Aarfa Queen, Shahnaz Parveen, Suaib Luqman, Gulam Mustafa Hasan, Khalid A. Alamry, Naved Azum, Abdullah M. Asiri and Md. Imtaiyaz Hassan

Biomedicines, 2020, 8, 119
DOI: 10.3390/biomedicines8050119

Structure-guided design and development of vanillin-triazole conjugates as potential MARK4 inhibitors targeting hepatocellular carcinoma

Sarfraz Ahmed, Parvez Khan, Iram Irfan, Saleha Anwar, Anas Shamsi, Bhoomika Arora, Manzar Alam, Md. Imtaiyaz Hassan and Mohammad Abid

Journal of Molecular Structure, 2023, 1293, 136303
DOI: 10.1016/j.molstruc.2023.136303