Novel isatin–triazole based thiosemicarbazones as potential anticancer agents: synthesis, DFT and molecular docking studies

Alia Mushtaq, Rabbia Asif, Waqar Ahmed Humayun and Muhammad Moazzam Naseer

RSC Adv., 2024, 14, 14051
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One-pot synthesis of pyrazolo[4,3-d]thiazole derivatives containing α-aminophosphonate as potential Mur A inhibitors against MDR pathogens with radiosterilization and molecular modeling simulation

Ahmed Ragab, Seham A. Ibrahim, Dina S. Aboul-Magd and Mohamed H. Baren

RSC Adv., 2023, 13, 34756
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Evaluation of the anti-proliferative activity of 2-oxo-pyridine and 1′H-spiro-pyridine derivatives as a new class of EGFRWtand VEGFR-2 inhibitors with apoptotic inducers

Reham R. Raslan, Yousry A. Ammar, Sawsan A. Fouad, Sadia A. Hessein, Nadia A. M. Shmiess and Ahmed Ragab

RSC Adv., 2023, 13, 10440
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Synthesis and modification of novel thiazole-fused quinoxalines as new insecticidal agents against the cotton leafworm Spodoptera litura: design, characterization, in vivo bio-evaluation, toxicological effectiveness, and study their mode of action

Doaa M. Elsisi, Moustafa S. Abusaif, Eman El-Said, Enayat M. Elqady, Mohamed A. Salem, Yousry A. Ammar and Ahmed Ragab

RSC Adv., 2025, 15, 1391
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Design, green synthesis, and quorum sensing quenching potential of novel 2-oxo-pyridines containing a thiophene/furan scaffold and targeting a LasR gene on P. aeruginosa

Yousry A. Ammar, Ahmed Ragab, M. A. Migahed, S. Al-Sharbasy, Mohamed A. Salem, Omnia Karem M. Riad, Heba Mohammed Refat M. Selim, Gehad A. Abd-elmaksoud and Moustafa S. Abusaif

RSC Adv., 2023, 13, 27363
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A new class of anti-proliferative activity and apoptotic inducer with molecular docking studies for a novel of 1,3-dithiolo[4,5-b]quinoxaline derivatives hybrid with a sulfonamide moiety

Mostafa A. Ismail, Moustafa S. Abusaif, Mohamed S. A. El-Gaby, Yousry A. Ammar and Ahmed Ragab

RSC Adv., 2023, 13, 12589
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In vitro biological studies and computational prediction-based analyses of pyrazolo[1,5-a]pyrimidine derivatives

Abdulrahman A. Almehizia, Wael M. Aboulthana, Ahmed M. Naglah and Ashraf S. Hassan

RSC Adv., 2024, 14, 8397
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New 1,3,4‒oxadiazole Quinazolines as Potential Anticancer Agents: Design, Synthesis, Biological Evaluation, and In silico Studies

Venkanna Gujja, Kumaraswamy Sadineni, Shiva Kumar Koppula, Avanthi Basireddy, Banothu Venkanna and Shravan Kumar Gunda

CDDT, 2025, 22
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Novel Cyclopropyl Appended 1,3‐Thiazole‐2‐Imines as Multi‐Target Agents: Design, Synthesis, Biological Evaluation and Computational Studies

Hina Zaman, Aamer Saeed, Tamknat ul Muntaha, Hammad Ismail and Muhammad Rashid

Asian J Org Chem, 2025, 14
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Schiff bases and their possible therapeutic applications: A review

Nidhi, Siddharam, Devendra Pratap Rao, Amit Kumar Gautam, Ashish Verma and Yashveer Gautam

Results in Chemistry, 2025, 13, 101941
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Discovery a novel of thiazolo[3,2-a]pyridine and pyrazolo[3,4-d]thiazole derivatives as DNA gyrase inhibitors; design, synthesis, antimicrobial activity, and some in-silico ADMET with molecular docking study

Hazem Ali Mohamed, Yousry A. Ammar, Gameel A.M. Elhagali, Hassan A. Eyada, Dina S. Aboul-Magd and Ahmed Ragab

Journal of Molecular Structure, 2023, 1287, 135671
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Synthesis of Isatin-Schiff Base and 1,2,3-Triazole Hybrids as Anti-SARS-CoV-2 Agents: DFT, Molecular Docking, and ADMET Studies

Tamer El Malah, Ahmed A. El-Rashedy, Omnia Kutkat, Rabeh A. El Shesheny, Aymn E. Rashad and Ahmed H. Shamroukh

Polycyclic Aromatic Compounds, 2025, 1
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Design, Synthesis, and Antiproliferative and Apoptotic Assessment of Triazole‐Tethered Bisnaphthalimide‐Isatin Hybrids on Triple‐Negative Breast and Prostate Cancers

Preeti, Asif Raza, Garima Arora, Amit Anand, Arun K. Sharma and Vipan Kumar

ChemMedChem, 2025, 20
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The Cytotoxic Effect on HepG2 Cell Line and In Vitro, In Silico Evaluation of 1,2,4‐Triazine Compounds as Inhibitors of Acetylcholinesterase and Glutathione S‐Transferase

Fikret Türkan, Adnan Cetin, Semanur Kalkan and Ercan Oguz

J Biochem & Molecular Tox, 2025, 39
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Antidiabetic, antioxidant and cytotoxicity activities of ortho- and para-substituted Schiff bases derived from metformin hydrochloride: Validation by molecular docking and in silico ADME studies

Inas Al-Qadsy, Waseem Sharaf Saeed, Abdel-Basit Al-Odayni, Ali Alrabie, Lena Ahmed Saleh Al-Faqeeh, Arwa Al-Adhreai, Ahmad Abdulaziz Al-Owais, Abdelhabib Semlali and Mazahar Farooqui

Open Chemistry, 2023, 21
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Antioxidant Activity, Molecular Docking and Quantum Studies of New Bis‐Schiff Bases Based on Benzyl Phenyl Ketone Moiety

Rashid Ahmad, Aftab Alam, Momin Khan, Tahseen Ali, Ahmed A. Elhenawy and Manzoor Ahmad

ChemistrySelect, 2023, 8
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Drug design, green synthesis, in-vitro antibacterial and antifungal activities, computational investigation, and molecular docking studies of novel spiro-indoline-pyrano-pyrimidine and pyrazolo derivatives

Faiza Boukezzoula, Oussama Khaoua, Nora Chouha, Ridha Bendaas, Noura Benbellat, José Carlos Menéndez, Gilbert Kirsch and Abdelatif Messaoudi

Journal of Molecular Structure, 2025, 1333, 141684
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Unveiling the antioxidant potential of new modified hyaluronan derivatives: Design, synthesis, characterization, antioxidant evaluation, and in-silico studies with molecular docking simulation

Mohamed E. Hassan, Tamer M. Tamer, Katarína Valachová, Ahmed Ragab and Ladislav Šoltés

International Journal of Biological Macromolecules, 2025, 318, 145054
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Terephthalaldehyde and isophthalaldehyde-derived Schiff bases: A study of structural, computational, and biological aspects

Ashish Kumar Tiwari, Haorongbam Somnath Lamjingba, Mohankumar Narayanan, Vishnu Varma Manoharan, S.K. Vaishnu, Natesan Manoharan, Jothi L. Nallasivam and V.M. Biju

Journal of Molecular Structure, 2025, 1345, 143038
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Fabrication, structural elucidation, and DFT calculation of some new hydrophilic metal chelates based onN N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide ligand: Pharmaceutical studies and molecular docking approach

Ahmed M. Abu‐Dief, Omran A. Omran, Mehran Feizi‐Dehnayebi, Abdulmajeed Alqurashi, Inam Omar, Dalal Alhashmialameer and Ahmad Desoky M. Mohamad

Applied Organom Chemis, 2024, 38
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Target based synthesis, medicinal evaluation and in silico modeling of thiazole incorporating bis-Schiff bases: Ligands protein interaction against α amylase and α glucosidase insight

Shoaib Khan, Tayyiaba Iqbal, Rafaqat Hussain, Tayyaba Zahoor and Mohammad Shahidul Islam

Journal of the Indian Chemical Society, 2025, 102, 101609
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Siloxane-spaced salen-type Schiff base cobalt complex. Experimental and docking analysis—a dual approach for evaluating anti-cancer efficacy

Madalin Damoc, Alexandru-Constantin Stoica, Mirela-Fernanda Zaltariov, Dragos Peptanariu, Mihaela Dascalu and Maria Cazacu

R. Soc. Open Sci., 2025, 12
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Unveiling the cyclopropyl appended acyl thiourea derivatives as antimicrobial, α-amylase and proteinase K inhibitors: Design, synthesis, biological evaluation, molecular docking, DFT and ADMET studies

Hina Zaman, Aamer Saeed, Hammad Ismail and Muhammad Rashid

Archives of Biochemistry and Biophysics, 2025, 765, 110304
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Integrated DFT, topological, and ADME analysis of isatin-based Schiff bases: Synthesis and in silico antidiabetic evaluation

C. Raksha, N. Ansiya and Akhil Sivan

Journal of the Indian Chemical Society, 2025, 102, 102105
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In Vitro Enzymatic and Computational Assessments of Pyrazole–Isatin and Pyrazole–Indole Conjugates as Anti-Diabetic, Anti-Arthritic, and Anti-Inflammatory Agents

Ahmed M. Naglah, Abdulrahman A. Almehizia, Mohammed Ghazwani, Asma S. Al-Wasidi, Abdelrahman A. Naglah, Wael M. Aboulthana and Ashraf S. Hassan

Pharmaceutics, 2025, 17, 293
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Discovery of new anti-diabetic potential agents based on paracetamol incorporating sulfa-drugs: Design, synthesis, α-amylase, and α-glucosidase inhibitors with molecular docking simulation

Hamdy Khamees Thabet, Ahmed Ragab, Mohd Imran, Mohamed Hamdy Helal, Saleh Ibrahim Alaqel, Ahmed Alshehri, Abida Ash Mohd, Malek Rakan Alshammari, Moustafa S. Abusaif and Yousry A. Ammar

European Journal of Medicinal Chemistry, 2024, 275, 116589
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New Quinazolinone‐Tethered 1,2,3‐Triazoles aSs Potent Antimicrobial Agents: Design, Synthesis, Biological Evaluation and in silico Docking Study

Jeevan Lal Patel, Naveen Kumar Sureddy, Raju Chedupaka, Venkatesham Papisetti, S. P. Mahapatra and Santhosh Penta

ChemistrySelect, 2024, 9
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Design, synthesis, and computational docking techniques of novel 1,2,3‒triazole‒tetrazole hybrids as potential leads in the development of anticancer agents

Venkatesan Vellaiyan, Tejeswara Rao Allaka, Srinu Bhoomandla, Balaraju Vudari, Kalyani Chepuri and Honnappa Nagarajaiah

Journal of Molecular Structure, 2025, 1327, 141189
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Ultrasound‐Assisted Utility of 1,2,4‐Triazole as a Multisite‐Sequential Scaffold to Construct Different Heterocycles, Accredited by Molecular Modeling and Electrochemical Studies

Eslam A. Ghaith, A. B. Abdallah, Aya Atef El‐Sawi and Ghada G. El‐Bana

Journal of Heterocyclic Chem, 2025, 62, 505
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Synthesis and characterization of curcumin-encapsulated loaded on carboxymethyl cellulose with docking validation as α-amylase and α-glucosidase inhibitors

Abdulrahman A. Almehizia, Mohamed A. Al-Omar, Abdulrahman M. Al-Obaid, Ahmed M. Naglah, Mashooq A. Bhat, Hazem A. Ghabbour, Tamer K. Khatab and Ashraf S. Hassan

Polish Journal of Chemical Technology, 2024, 26, 63
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Design, Synthesis, Biological Assessment, and Computational Analysis of Sulfathiazole Schiff Bases

Muhammad Wajid, Farhan Siddique, Gulzar Muhammad, Muhammad Uzair, Umar Farooq Gohar, Mehreen Jabeen, Maryam Bashir, Muhammad Munawar Hayat and Shabir Ahmad

J. Comput. Biophys. Chem., 2026, 25, 893
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A Captivating Potential of Schiff Bases Derivatives for Antidiabetic Activity

Rakesh Sahu and Kamal Shah

CPD, 2025, 31, 37
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Synthesis, in silico ADMET prediction analysis, and pharmacological evaluation of sulfonamide derivatives tethered with pyrazole or pyridine as anti-diabetic and anti-Alzheimer's agents

Nagwa M. Abdelazeem, Wael M. Aboulthana, Ashraf S. Hassan, Abdulrahman A. Almehizia, Ahmed M. Naglah and Hamad M. Alkahtani

Saudi Pharmaceutical Journal, 2024, 32, 102025
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Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo-2-phenylethylidene)indolin-2-one

Stève–Jonathan Koyambo-Konzapa, Samar O. Aljazzar, Gilbert Yvon Mbesse Kongbonga, Jehan Y. Al-Humaidi, Yousef E. Mukhrish, S. Muthu and Ali Oubella

Journal of Molecular Liquids, 2024, 410, 125609
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Discovery of novel 6-(piperidin-1-ylsulfonyl)-2H-chromenes targeting α-glucosidase, α-amylase, and PPAR-γ: Design, synthesis, virtual screening, and anti-diabetic activity for type 2 diabetes mellitus

Hamdy Khamees Thabet, Moustafa S. Abusaif, Mohd Imran, Mohamed Hamdy Helal, Saleh Ibrahim Alaqel, Ahmed Alshehri, Abida Ash Mohd, Yousry A. Ammar and Ahmed Ragab

Computational Biology and Chemistry, 2024, 111, 108097
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Three novel Schiff bases based on ninhydrin: Synthesis, characterization, DFT, anticancer, antibacterial and molecular docking studies

Lakshmi V. Menon and E. Manoj

Journal of Molecular Structure, 2025, 1330, 141497
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Design, Synthesis and In Silico Molecular Docking Evaluation of New Series of 1,2,3‐Triazole Derivatives as Potent Antimicrobial Agents

Venkatesan Vellaiyan, Honnappa Nagarajaiah, Adamshafi Shaik, Pilli V. V. N Kishore and Shravan Kumar Gunda

ChemistrySelect, 2024, 9
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Synthesis, bioactivity, and molecular docking of pyrazole bearing Schiff-bases as prospective dual alpha-amylase and alpha-glucosidase inhibitors with antioxidant activity

Lotfi M. Aroua, Ibrahim S. Alkhaibari, Fahad M. Alminderej, Sabri Messaoudi, Sridevi Chigurupati, Suliman A. Al-mahmoud, Abuzar E.A.E. Albadri, Abdul-Hamid Emwas and Hamdoon A. Mohammed

Journal of Molecular Structure, 2025, 1320, 139291
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Incredible Indolinedione Derivatives Nucleus in the Development of Anti‐Diabetic Drugs: Exploring the Mechanistic Studies, Design, and Structure‐Activity Relationship

Aanchal Khanna, Jyoti, Nitish Kumar, Karanvir Singh, Anchal Sharma, Rupali Rana, Rubaldeep Kaur, Jatindervir Singh, Harmandeep Kaur Gulati and Preet Mohinder Singh Bedi

ChemistrySelect, 2024, 9
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Explore new quinoxaline pharmacophore tethered sulfonamide fragments as in vitro α‐glucosidase, α‐amylase, and acetylcholinesterase inhibitors with ADMET and molecular modeling simulation

Ahmed Ragab, Mohamed A. Salem, Yousry A. Ammar, Wael M. Aboulthana, Mohamed H. Helal and Moustafa S. Abusaif

Drug Development Research, 2024, 85
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Design, synthesis and in silico molecular docking evaluation of novel 1,2,3-triazole derivatives as potent antimicrobial agents

Sudhakar Reddy Baddam, Mahesh Kumar Avula, Raghunadh Akula, Venkateswara Rao Battula, Sudhakar Kalagara, Ravinder Buchikonda, Srinivas Ganta, Srinivasadesikan Venkatesan and Tejeswara Rao Allaka

Heliyon, 2024, 10, e27773
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Exploring the Potential Biological Activities of Pyrazole-Based Schiff Bases as Anti-Diabetic, Anti-Alzheimer’s, Anti-Inflammatory, and Cytotoxic Agents: In Vitro Studies with Computational Predictions

Ahmed M. Naglah, Abdulrahman A. Almehizia, Asma S. Al-Wasidi, Amirah Senaitan Alharbi, Mohammed H. Alqarni, Ashraf S. Hassan and Wael M. Aboulthana

Pharmaceuticals, 2024, 17, 655
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Synthesis, characterization and in silico study of 4-(2-(5-oxo-3-(thiophen-2-ylmethyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl) ethyl) benzene sulfonamide compound using several experimental and theoretical analyses

Abdurrahman Suhta, Gülşah Gül Kılınç, Hanifi Özşanlı, Ali Baş and Kemal Sancak

Journal of Molecular Structure, 2025, 1336, 142046
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Pharmacological applications of azomethine derivatives in the therapy of different diseases

Ivanka Pencheva, Lily Peikova and Dobrina Tsvetkova

PHAR, 2025, 72, 1
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Design, synthesis, characterization and computational studies of chalcone-imines as potent anti-breast cancer agents

Senthil Kumar Raju, Praveen Sekar, Murugesan Sankarganesh and Manoharan Murphy

Journal of Molecular Structure, 2025, 1342, 142672
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Experimental and theoretical insights into the stability and reactivity of Isatin-derived Schiff bases

C. Raksha, N. Ansiya, Jayasree Elambalassery and Akhil Sivan

Next Materials, 2025, 8, 100878
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New series of 4,6-diaryl pyrimidines: facile synthesis and antiproliferative activity as dual EGFR/VEGFR-2 inhibitors

Yaser A. Mostafa, Jalil Abdeljalil Assoud, Ahmed Y. Desoky, Samy Mohamady, Nesma M. Mohamed, Ola I. A. Salem, Zainab M. Almarhoon, Stefan Bräse and Bahaa G. M. Youssif

Front. Chem., 2024, 12
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Novel 1,3-Indenedione-Based Azo Dyes: Synthesis, Characterization, Solvatochromic UV-Vis Absorption Study, and Biological Activity

P. V. Navaneethgowda, Y. D. Bodke, B. Manjunatha, H. M. Kumaraswamy and P. Meghana

Russ J Gen Chem, 2023, 93, S876
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Bioactive Fused Pyrazoles Inspired by the Adaptability of 5-Aminopyrazole Derivatives: Recent Review

Dana M. Odeh, Mohanad M. Odeh, Taghrid S. Hafez and Ashraf S. Hassan

Molecules, 2025, 30, 366
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Exploration of Indazole-Derived Oxadiazoles and Thiadiazoles as Potential Antimycobacterial Agents: Synthesis and In Silico Docking Analysis

V. S. R. Avuthu, A. B. Reddy, A. R. Basireddy, P. R. Patel, M. N. Ganivada and P. V. V. N. Kishore

Russ J Bioorg Chem, 2025, 51, 584
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Design, Synthesis and In vitro Antitubercular Effect of New Chalcone Derivatives Coupled with 1,2,3‐Triazoles: A Computational Docking Techniques

Kumaraswamy Sadineni, Sravanthi Reddy Basireddy, Tejeswara Rao Allaka, Satyanarayana Yatam, Srinu Bhoomandla, Venkatanaryana Muvvala and Sharath Babu Haridasyam

Chemistry & Biodiversity, 2024, 21
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Investigation on synthesized sulfonamide Schiff base with DFT approaches and in silico pharmacokinetic studies: Topological, NBO, and NLO analyses

Md Minhazul Abedin, Tarun Kumar Pal, Md Chanmiya Sheikh and Md Ashraful Alam

Heliyon, 2024, 10, e34499
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Recent Advancements in the Treatment of Alzheimer’s Disease: A Multitarget-directed Ligand Approach

Sumit Kumar, Amol Mahajan, Ramesh Ambatwar and Gopal L. Khatik

CMC, 2024, 31, 6032
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Sulfaquinoxaline-derived Schiff bases: Synthesis, characterization, biological profiling, and computational modeling

Muhammad Wajid, Muhammad Uzair, Gulzar Muhammad, Zahid Shafiq, Farhan Siddique, Savas Kaya, Sajjad Ahmad, Fahad M Alshabrmi, Faris F․Aba Alkhayl and Eid A. Alatawi

Journal of Molecular Structure, 2025, 1321, 140231
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Green synthesis, molecular docking and in vitro biological evaluation of novel hydrazones, pyrazoles, 1,2,4-triazoles and 1,3,4-oxadiazoles

Ahmed Younis, Asmaa F Kassem, Wael M Aboulthana and Ashraf A Sediek

Synthetic Communications, 2024, 54, 1984
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Metal Complexes with Schiff Bases as Antimicrobials and Catalysts

Domenico Iacopetta, Jessica Ceramella, Alessia Catalano, Annaluisa Mariconda, Federica Giuzio, Carmela Saturnino, Pasquale Longo and Maria Stefania Sinicropi

Inorganics, 2023, 11, 320
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Assessment of the In Vitro Biological Activities of Schiff Base-Synthesized Copper Oxide Nanoparticles as an Anti-Diabetic, Anti-Alzheimer, and Anti-Cancer Agent

Abdulrahman A. Almehizia, Ahmed M. Naglah, Sadeem S. Aljafen, Ashraf S. Hassan and Wael M. Aboulthana

Pharmaceutics, 2025, 17, 180
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Ultrasound‐Assisted Utility of 1,2,4‐Triazole as a Multisite‐Sequential Scaffold to Construct Different Heterocycles, Accredited by Molecular Modeling and Electrochemical Studies

Eslam A. Ghaith, A. B. Abdallah, Aya Atef El‐Sawi and Ghada G. El‐Bana

Journal of Heterocyclic Chem, 2025
DOI: 10.1002/jhet.70101

Computational and Experimental Exploration of Di‐Iodo‐Based Schiff Bases as Esterase Inhibitors: Single Crystal and Spectral Insights

Onur Erman Doğan, Muhammad Asam Raza, Mohd Farhan, Adnan Ashraf, Zeshan Ali Sandhu, Muhammad Hamayun, Erbil Ağar, Jahan Zaib Arshad, Necmi Dege and Shafiq Ur Rehman

J of Physical Organic Chem, 2025, 38
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Synthesis, DFT calculation, molecular docking and in vitro anticancer activities of sulphanilamide incorporated Schiff base metal complexes

Senthil Kumar Raju, Praveen Sekar, Shridharshini Kumar, Thayalaraj Christopher Jeyakumar, Murugesan Sankarganesh, Manoharan Murphy and Chandramohan Govindasamy

Journal of Molecular Structure, 2025, 1321, 140211
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Development of novel imidazole-2-one/-2-thione heterocyclic derivatives as antimicrobial and antiproliferative agents and evaluation through biological studies and molecular modeling simulations

Abdullah Y․ A․ Alzahrani

Journal of Molecular Structure, 2025, 1324, 140959
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Design, synthesis and antibacterial activity of new Isatin-based Schiff base derivatives: Molecular docking, POM analysis, in silico pharmacokinetics and identification of antitumor pharmacophore sites

Pankaj Meshram, Rajendra Dongre, Mukhtar Ahmed, Sumeer Ahmed, Ramalingam Gajendhiran, A. KalilurRahiman, Taibi Ben Hadda, Khairi M. Fahelelbom, Ajmal R. Bhat and Gabriela Tataringa

Journal of Molecular Structure, 2025, 1322, 140508
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