Synthesis and anti-SARS-CoV-2 potential of novel coumarin hybrids: a combined wet/dry lab approach targeting MPro, Nsp15 and spike protein

Rukhsana Kausar, Asim Mansha, Ameer Fawad Zahoor and Muhammad Haroon

RSC Adv., 2025, 15, 18577
DOI: 10.1039/D5RA02615F

Exploring beetroot (Beta vulgaris L.) for diabetes mellitus and Alzheimer's disease dual therapy: in vitro and computational studies

Oluwafemi Adeleke Ojo, Gideon Ampoma Gyebi, Emmanuel Henry Ezenabor, Matthew Iyobhebhe, Damilola Abigael Emmanuel, Oluwatumininu Adetoro Adelowo, Faith Eniola Olujinmi, Temitope Emmanuel Ogunwale, Dare Ezekiel Babatunde, Akingbolabo Daniel Ogunlakin, Adebola Busola Ojo and Oluyomi Stephen Adeyemi

RSC Adv., 2024, 14, 19362
DOI: 10.1039/D4RA03638G

Unveiling the anti-diabetic agents by exploring the Hibiscus rosa-sinensus for its therapeutic phyto-constituents: An integrated computer-aided drug designing approach

Uzma Arshad, Nusrat Shafiq, Shagufta Parveen, Vipin Kumar Mishra, Maryam Rashid, Awais Ali and Abdulaziz Alamri

Results in Chemistry, 2025, 17, 102640
DOI: 10.1016/j.rechem.2025.102640

Bioprospection of indigenous herbal formulations for diabetes care: in vitro, network pharmacology, and molecular dynamics studies

Oluwafemi Adeleke Ojo, Akingbolabo Daniel Ogunlakin, Omolola Adenike Ajayi-Odoko, Gideon Ampoma Gyebi, Damilare IyinKristi Ayokunle, Adesoji Alani Olanrewaju, Oluwatobi Deborah Agbeye, Emmanuel Tope Ogunwale and Oluyomi Stephen Adeyemi

BMC Complement Med Ther, 2025, 25
DOI: 10.1186/s12906-025-04980-1

The antipsychotic drug lurasidone inhibits coronaviruses by affecting multiple targets

Sara Baroni, Tea Carletti, Manuela Donalisio, Irene Arduino, Irene Cazzaniga, Toni Giorgino, Francesca Esposito, Alessia Porta, Luisa Diomede, Ada De Luigi, Marco Gobbi, David Lembo, Alessandro Marcello, Enzo Tramontano, Mario Milani and Eloise Mastrangelo

Front. Cell. Infect. Microbiol., 2024, 14
DOI: 10.3389/fcimb.2024.1487604

Nutritional, phytochemistry, antioxidant, and antidiabetic potentials of Hippocratea velutina (Afzel.) leaves: In vitro, ex vivo and in silico studies

Adesoji Alani Olanrewaju, Akingbolabo Daniel Ogunlakin, Uchenna Obike, Gideon Ampoma Gyebi, Oluwafemi Adeleke Ojo, Omowumi Temitayo Akinola, Olayemi Elizabeth Arigbede, Abdullahi Adeyemi Adegoke, Queeneth Abiola Ogunniyi, Oluyomi Stephen Adeyemi and Mubo Adeola Sonibare

Phytomedicine Plus, 2024, 4, 100638
DOI: 10.1016/j.phyplu.2024.100638

A computational study of cardiac glycosides from Vernonia amygdalina as PI3K inhibitors for targeting HER2 positive breast cancer

Ahmad Syauqy Tafrihani, Naufa Hanif, I Made Bayu Kresna Yoga, Irmasari Irmasari, Taufik Muhammad Fakih, Dhania Novitasari, Poppy Anjelisa Zaitun Hasibuan, Denny Satria, Fathul Huda, Muchtaridi Muchtaridi and Adam Hermawan

J Comput Aided Mol Des, 2025, 39
DOI: 10.1007/s10822-025-00621-4

Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches

Shovonlal Bhowmick, Achintya Saha, Nora Abdullah AlFaris, Jozaa Zaidan ALTamimi, Zeid A. ALOthman, Tahany Saleh Aldayel, Saikh Mohammad Wabaidur and Md Ataul Islam

Journal of Molecular Graphics and Modelling, 2022, 111, 108113
DOI: 10.1016/j.jmgm.2021.108113

Inhibition mechanism of alpha-amylase, a diabetes target, by a steroidal pregnane and pregnane glycosides derived from Gongronema latifolium Benth

Oludare M. Ogunyemi, Gideon A. Gyebi, Afolabi Saheed, Jesse Paul, Victoria Nwaneri-Chidozie, Olufunke Olorundare, Joseph Adebayo, Mamoru Koketsu, Nada Aljarba, Saad Alkahtani, Gaber El-Saber Batiha and Charles O. Olaiya

Front. Mol. Biosci., 2022, 9
DOI: 10.3389/fmolb.2022.866719

Experimental and computational analyses of the anti-alzheimer and antidiabetic effects of flavonoid-rich extract of avocado seeds (Persea americana Mill.)

Oluwafemi Adeleke Ojo, Tobiloba Christiana Maduakolam-Aniobi, Gideon Ampoma Gyebi, Tenifayo Oluwatamilore Soyinka, Obianuju Favour Ejiogu, Adebola Busola Ojo, Mubarak Alruwaili, Naif H. Ali, Saud A. Alnaaim, Bshra A. Alsfouk and Gaber El-Saber Batiha

Nutrire, 2025, 50
DOI: 10.1186/s41110-025-00335-5

Exploration of human pancreatic alpha-amylase inhibitors from Physalis peruviana for the treatment of type 2 diabetes

Virendra Prasad Tiwari, Amit Dubey, Mohammed Al-Shehri and Indra Prasad Tripathi

Journal of Biomolecular Structure and Dynamics, 2024, 42, 1031
DOI: 10.1080/07391102.2023.2243336

Effect of Triclisia subcordata Oliv. (Menispermaceae) leaves on hormonal imbalance and genes expression in the ovaries of letrozole-induced polycystic rats via in vivo and computational approaches

Akingbolabo Daniel Ogunlakin, Oluwafemi Adeleke Ojo, Gideon Ampoma Gyebi, Great Oluwamayokun Adebodun, Amel Elbasyouni, Samuel Abayomi Adebodun, Bowale Ogunlakin, Adesoji Alani Olanrewaju and Mubo Adeola Sonibare

Journal of Molecular Structure, 2024, 1318, 139275
DOI: 10.1016/j.molstruc.2024.139275

Cholinergic Inhibition and Antioxidant Potential of Gongronema latifolium Benth Leaf in Neurodegeneration: Experimental and In Silico Study

Gideon A. Gyebi, Joseph C. Ejoh, Oludare M. Ogunyemi, Saheed O. Afolabi, Ibrahim M. Ibrahim, Gabriel O. Anyanwu, Olufunke E. Olorundare, Joseph O. Adebayo and Mamoru Koketsu

Cell Biochem Biophys, 2024, 83, 1
DOI: 10.1007/s12013-024-01467-7

Microfluidic Diffusion Sizing Applied to the Study of Natural Products and Extracts That Modulate the SARS-CoV-2 Spike RBD/ACE2 Interaction

Jason Fauquet, Julie Carette, Pierre Duez, Jiuliang Zhang and Amandine Nachtergael

Molecules, 2023, 28, 8072
DOI: 10.3390/molecules28248072

Saponins: Research Progress and Their Potential Role in the Post-COVID-19 Pandemic Era

Daniel Mieres-Castro and Freddy Mora-Poblete

Pharmaceutics, 2023, 15, 348
DOI: 10.3390/pharmaceutics15020348

Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulations

Shovonlal Bhowmick, Nora Abdullah AlFaris, Jozaa Zaidan ALTamimi, Zeid A. ALOthman, Pritee Chunarkar Patil, Tahany Saleh Aldayel, Saikh Mohammad Wabaidur and Achintya Saha

Computers in Biology and Medicine, 2022, 145, 105474
DOI: 10.1016/j.compbiomed.2022.105474

African derived phytocompounds may interfere with SARS-CoV-2 RNA capping machinery via inhibition of 2′-O-ribose methyltransferase: An in silico perspective

Gideon A. Gyebi, Oludare M. Ogunyemi, Adedotun A. Adefolalu, Alejandro Rodríguez-Martínez, Juan F. López-Pastor, Antonio J. Banegas-Luna, Horacio Pérez-Sánchez, Adegbenro P. Adegunloye, Olalekan B. Ogunro and Saheed O. Afolabi

Journal of Molecular Structure, 2022, 1262, 133019
DOI: 10.1016/j.molstruc.2022.133019

A Computational Study of Carbazole Alkaloids from Murraya koenigii as Potential SARS-CoV-2 Main Protease Inhibitors

Padmika Madushanka Wadanambi, Nimanthi Jayathilaka and Kapila N. Seneviratne

Appl Biochem Biotechnol, 2023, 195, 573
DOI: 10.1007/s12010-022-04138-6

New Strategies for Responding to SARS-CoV-2: The Present and Future of Dual-Target Drugs

Wenyi Zhang, Lecheng Xiao, Dianyang Li, Yuxuan Hu and Wenying Yu

J. Med. Chem., 2024, 67, 11522
DOI: 10.1021/acs.jmedchem.4c00384

Chemical Profiling, In-Silico Investigation and In Vivo Toxicity Assessment of Lacatomtom (A Psychoactive Mixture) on Selected Indices in Albino Wistar Rats

Emmanuel Friday Titus, Gideon Ampma Gyebi, Akor Eneojo Samuel, Emeje Paul Isaac, Ayeni Gideon, Pepple Nne Micheal, Yahaya Junaidu, Oka Samson, Omada Adams Akogwu and Gideon Obaje

CCB, 2024, 18, 215
DOI: 10.2174/0122127968319253241024050426

In silico designing of multiepitope-based-peptide (MBP) vaccine against MAPK protein express for Alzheimer's disease in Zebrafish

Yasir Arfat, Imran Zafar, Sheikh Arslan Sehgal, Mazhar Ayaz, Muhammad Sajid, Jamal Muhammad Khan, Muhammad Ahsan, Mohd Ashraf Rather, Azmat Ali Khan, Jamilah M. Alshehri, Shopnil Akash, Eugenie Nepovimova, Kamil Kuca and Rohit Sharma

Heliyon, 2023, 9, e22204
DOI: 10.1016/j.heliyon.2023.e22204

Network Pharmacology, Molecular Dynamics and In Vitro Assessments of Indigenous Herbal Formulations for Alzheimer’s Therapy

Oluwafemi Adeleke Ojo, Omolola Adenike Ajayi-Odoko, Gideon Ampoma Gyebi, Damilare IyinKristi Ayokunle, Akingbolabo Daniel Ogunlakin, Emmanuel Henry Ezenabor, Adesoji Alani Olanrewaju, Oluwatobi Deborah Agbeye, Emmanuel Tope Ogunwale, Damilare Emmanuel Rotimi, Dalia Fouad, Gaber El-Saber Batiha and Oluyomi Stephen Adeyemi

Life, 2024, 14, 1222
DOI: 10.3390/life14101222

Identification of neurotherapeutic constituents in Ocimum gratissimum with cholinesterase and mono amine oxidase inhibitory activities, using GC-MS analysis, in vitro, and in silico approaches

Anoka A. Njan, Esther O. Olaleye, Saheed O. Afolabi, Immanuel Anoka-Ayembe, Gideon A. Gyebi, Amase Nyamngee, Udoka N. Okeke, Solomon O. Olaoye, Fortune M. Alabi, Oluwapelumi P. Adeleke and Hussaini D. Ibrahim

Informatics in Medicine Unlocked, 2023, 39, 101261
DOI: 10.1016/j.imu.2023.101261

Elemental evaluation, nutritional analysis, GC-MS analysis and ameliorative effects of Artocarpus communis J.R.Forst. & G.Forst. seeds’ phytoconstituents on metabolic syndrome via in silico approach

Akingbolabo Daniel Ogunlakin, Oluwafemi Adeleke Ojo, Gideon Ampoma Gyebi, Idayat Adeola Akinwumi, Great Oluwamayokun Adebodun, Damilare Iyinkristi Ayokunle, Owoola Azeezat Ambali, Peluola Olujide Ayeni, Oyindamola Esther Awosola, Dare Ezekiel Babatunde, Emmanuel Adewuni Akintunde, Omolola Adenike Ajayi-Odoko, Olatunde Samuel Dahunsi and Mubo Adeola Sonibare

Journal of Biomolecular Structure and Dynamics, 2025, 43, 1981
DOI: 10.1080/07391102.2023.2293271

Exploring the Multifunctional Agents of Flavonoid‐Rich Beet Leaf Extracts: Insights From Experimental and Computational Studies

Gideon Ampoma Gyebi, Damilare Emmanuel Rotimi, Moyosoreoluwa Oduba, Ifeoma Nnonyelu, Matthew Iyobhebhe, Musiliyu Ayofe Salawu, Adebola Busola Ojo, Odunayo Anthonia Taiwo, Adesoji Alani Olanrewaju, Abel Kolawole Oyebamiji, Mubarak Alruwaili, Naif H. Ali, Saud A. Alnaaim, Bshra A. Alsfouk, Gaber El‐Saber Batiha and Oluwafemi Adeleke Ojo

Food Safety and Health, 2025
DOI: 10.1002/fsh3.70036

Phytochemical analysis, in vitro and in silico effects from Alstonia boonei De Wild stem bark on selected digestive enzymes and adipogenesis in 3T3-L1 preadipocytes

Gabriel O. Anyanwu, Uju D. Ejike, Gideon A. Gyebi, Khalid Rauf, Nisar-Ur-Rehman, Jamshed Iqbal, Sumera Zaib, Usunomena Usunobun, Eusebius C. Onyeneke, Badriyah S. Alotaibi and Gaber El-Saber Batiha

BMC Complement Med Ther, 2023, 23
DOI: 10.1186/s12906-023-04202-6

GC-MS chemical profiling, antioxidant, anti-diabetic, and anti-inflammatory activities of ethyl acetate fraction of Spilanthes filicaulis (Schumach. and Thonn.) C.D. Adams leaves: experimental and computational studies

Oluwafemi Adeleke Ojo, Akingbolabo Daniel Ogunlakin, Gideon Ampoma Gyebi, Damilare IyinKristi Ayokunle, Adeshina Isaiah Odugbemi, Dare Ezekiel Babatunde, Omolola Adenike Ajayi-Odoko, Matthew Iyobhebhe, Samson Chukwuemeka Ezea, Christopher Oloruntoba Akintayo, Ademola Ayeleso, Adebola Busola Ojo and Omolara Olajumoke Ojo

Front. Pharmacol., 2023, 14
DOI: 10.3389/fphar.2023.1235810

Identification of South African Plant-Based Bioactive Compounds as Potential Inhibitors against the SARS-CoV-2 Receptor

Nqobile Monate Mkolo, Clarissa Marcelle Naidoo, Rose Kadye, Chikwelu Lawrence Obi, Benson Chucks Iweriebor, Oyinlola Oluwunmi Olaokun, Earl Prinsloo and Muhammad Sulaiman Zubair

Pharmaceuticals, 2024, 17, 821
DOI: 10.3390/ph17070821

Repurposing of DrugBank molecules as dual non-hydroxamate HDAC8 and HDAC2 inhibitors by pharmacophore modeling, molecular docking, and molecular dynamics studies

Kakali Sarkar, Sudhan Debnath, Rajat Ghosh, Deijy Choudhury, Kanak Chakraborty, Partha Saha, Achinta Singha, Addrita Nandi, Bidhan Goswami, Arabinda Ghosh and Samir Kumar Sil

Journal of Biomolecular Structure and Dynamics, 2024, 1
DOI: 10.1080/07391102.2024.2428829

Design, Synthesis, and Characterization of Cinnamic Acid Derivatives with Two Novel Acrylohydrazones on HeLa and CHO-1 Cancer Cell Lines: The Experimental and Computational Perspective

Akingbolabo Daniel Ogunlakin, Mubo Adeola Sonibare, Oloruntoba Emmanuel Yeye, Almas Jabeen, Syeda Farah Shah, Oluwafemi Adeleke Ojo, Gideon Ampoma Gyebi and Damilare IyinKristi Ayokunle

Chemistry Africa, 2024, 7, 583
DOI: 10.1007/s42250-023-00770-9

Therapeutic Study of Cinnamic Acid Derivative for Oxidative Stress Ablation: The Computational and Experimental Answers

Oluwafemi Adeleke Ojo, Akingbolabo Daniel Ogunlakin, Rotdelmwa Filibis Maimako, Gideon Ampoma Gyebi, Christopher Busayo Olowosoke, Odunayo Anthonia Taiwo, Tobiloba Christiana Elebiyo, David Adeniyi, Bolaji David, Matthew Iyobhebhe, Juliana Bunmi Adetunji, Damilare IyinKristi Ayokunle, Adebola Busola Ojo, Ramzi A. Mothana and Abdullah R. Alanzi

Molecules, 2023, 28, 7425
DOI: 10.3390/molecules28217425

Profiling the antidiabetic potential of GC–MS compounds identified from the methanolic extract of Spilanthes filicaulis : experimental and computational insight

Oluwafemi Adeleke Ojo, Akingbolabo Daniel Ogunlakin, Gideon Ampoma Gyebi, Damilare IyinKristi Ayokunle, Adeshina Isaiah Odugbemi, Dare Ezekiel Babatunde, Emmanuel Adewuni Akintunde, Samson Chukwuemeka Ezea, Nnaemeka Tobechukwu Asogwa, Rotdelmwa Maimako Asaleye and Adebola Busola Ojo

Journal of Biomolecular Structure and Dynamics, 2025, 43, 1392
DOI: 10.1080/07391102.2023.2291828