Synthesis, biological evaluation and molecular docking study of benzimidazole derivatives as α-glucosidase inhibitors and anti-diabetes candidates

by Hayat S.; Ullah H.; Rahim F.; Ullah I.; Taha M.; Iqbal N.; Khan F.; Khan M.S.; Shah S.A.A.; Wadood A.; Sajid M.; Abdalla A.N.
Published in Journal of Molecular Structure (2023)

Novel 1,2,4-triazoles as anti-enzymatic agents: Microwave versus conventional synthesis, characterization, docking and BSA binding studies

by Akhtar Virk N.; Rehman A.U.; Shuaib A.; Iqbal J.; Rasool S.; Al-Mijalli S.H.; Abid M.A.; Nisa M.-U.; Ali Shah S.A.; Saadiq M.
Published in Journal of Molecular Structure (2023)

Synthesis, in vitro evaluation and molecular docking studies of hybrid 4-quinolinyl bearing 1,3,4-thiadiazole-2-amine as a new inhibitor of α-amylase and α-glucosidase

by Taha M.; Khan A.A.; Rahim F.; Hayat S.; Imran S.; Iqbal N.; Uddin N.; Khan K.M.; Anouar E.H.; Farooq R.K.; Nawaz M.; Shah S.A.A.
Published in Journal of Molecular Structure (2023)

Casting light on synthetic, SC-XRD and quantum mechanical studies for 2,1-benzothiazine based bis-adducts

by Ahmad S.; Ahmad M.; Khalid M.; Shafiq M.; Arshad M.N.; Sultan S.; Asiri A.M.; Braga A.A.C.; Alamry K.A.
Published in Journal of Molecular Structure (2023)

Discovering biological efficacy of new thiadiazole as effective inhibitors of urease, glycation, and (DPPH) scavengers: Biochemical and in silico study

by Taha M.; Imran S.; Rahim F.; Uddin N.; Iqbal N.; Khan K.M.; Farooq R.K.; Alomari M.; Islam I.; Algheribe S.
Published in Journal of Molecular Structure (2023)

Synthesis of Benzofuran–based Schiff bases as anti-diabetic compounds and their molecular docking studies

by Adalat B.; Rahim F.; Taha M.; Hayat S.; Iqbal N.; Ali Z.; Shah S.A.A.; Wadood A.; Rehman A.U.; Khan K.M.
Published in Journal of Molecular Structure (2022)

Synthesis of benzimidazole derivatives as potent inhibitors for α-amylase and their molecular docking study in management of type-II diabetes

by Hussain S.; Taha M.; Rahim F.; Hayat S.; Zaman K.; Iqbal N.; Selvaraj M.; Sajid M.; Bangesh M.A.; Khan F.; Khan K.M.; Uddin N.; Shah S.A.A.; Ali M.
Published in Journal of Molecular Structure (2021)

Synthesis of halogenated [1,1′-biphenyl]-4-yl benzoate and [1,1′:3′,1″- terphenyl]-4′-yl benzoate by palladium catalyzed cascade C–C coupling and structural analysis through comput...

by Imran H.M.; Rasool N.; Kanwal I.; Hashmi M.A.; Altaf A.A.; Ahmed G.; Malik A.; Kausar S.; Ud-Din Khan S.; Ahmad A.; Ali Shah S.A.
Published in Journal of Molecular Structure (2020)

Isatin based thiosemicarbazide derivatives as potential inhibitor of α-glucosidase, synthesis and their molecular docking study

by Rahim F.; Taha M.; Iqbal N.; Hayat S.; Qureshi F.; Uddin I.; Zaman K.; Rab A.; Wadood A.; Uddin N.; Nawaz M.; Shah S.A.A.; Khan K.M.
Published in Journal of Molecular Structure (2020)

Crystal engineering with novel antipyrine derivatives: Insights from X-ray diffraction, Hirshfeld surface analysis, and DFT calculations on intermolecular interactions

by Rocha, Mariana; Saeed, Aamer; Gil, Diego M.; Echeverria, Gustavo A.; Piro, Oscar E.; Khurshid, Asma; Arshad, Muhammad; Shah, Syed Adnan Ali; Erben, Mauricio Federico
Published in JOURNAL OF MOLECULAR STRUCTURE (2025)

Synthesis, characterization, enzyme inhibition and molecular docking studies of benzothiazole derivatives bearing alkyl phenyl ether fragments

by Usman, Muhammad; Alam, Aftab; Zainab; Khan, Majid; Elhenawy, Ahmed A.; Ayaz, Muhammad; Alanazi, Mohammed M.; Latif, Abdul; Shah, Syed Adnan Ali; Ali, Mumtaz; Ahmad, Manzoor
Published in JOURNAL OF MOLECULAR STRUCTURE (2025)

Convergent synthesis, kinetics and computational attributions of indole-N-phenyltriazole hybrids bearing N-(aryl)butanamides as alkaline phosphatase inhibitors

by Shakila; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Nazir M.; Raza H.; Shah S.A.A.; Ayine-Tora D.M.; Shahid M.; Kim S.J.
Published in Journal of Molecular Structure (2025)

Experimental and computational profiling of novel bis-Schiff base derivatives bearing α-naphthalene moiety as potential tyrosinase inhibitors

by Shah T.A.; Alam A.; Zainab; Khan M.; Elhenawy A.A.; Ayaz M.; Ali M.; Latif A.; Shah S.A.A.; Ahmad M.
Published in Journal of Molecular Structure (2025)

Synthesis, enzyme inhibitory kinetics, & computational studies of N-(substituted phenyl)-(5-(3,4-dichlorobenzyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-ylthio)methylbenzamides: As p...

by Zeb A.; Siddiqui S.Z.; Abbasi M.A.; Aziz-ur-Rehman; Shah S.A.A.; Imran S.; Raza H.; Kim S.J.; Parveen R.; Abbas G.
Published in Journal of Molecular Structure (2025)

Synthesis and anti-cancer investigations of copper(II) complexes based on adenine

by Zhai X.; Hanibah H.; Hashim N.Z.N.; Zhang J.; Ma X.; Wei L.; Zhou X.
Published in Journal of Molecular Structure (2024)

Synthesis, characterization, in-vitro and in-silico therapeutic studies of cinnamaldehyde derivatives

by Singh N.; Yadav S.S.; Kumar S.; Narasihman B.; Ramasamy K.; Lim S.M.; Shah S.A.A.
Published in Journal of Molecular Structure (2025)

Synthesis, biological evaluation, molecular docking and dynamic simulation of novel benzofuran derivatives as potential agents against Alzheimer's disease

by Nadeem M.S.; Hayat S.; Rahim F.; Khan J.A.; Ullah H.; Taha M.; Gupta G.; Wadood A.; Shah S.A.A.; Kazmi I.; Iftikhar S.; Muhammad K.
Published in Journal of Molecular Structure (2025)

Multi-step synthesis, kinetics and in silico explorations of indole-Phenyl-1,2,4-triazole Bi-heterocyclic hybrids unified with 3-substituted benzamides as elastase inhibitors

by Shakila; Abbasi M.A.; Aziz-ur-Rehman; Siddiqui S.Z.; Nazir M.; Muhammad S.; Raza H.; Shah S.A.A.; Shahid M.; Chaudhry A.R.; Kim S.J.
Published in Journal of Molecular Structure (2025)

Reactions of Ru3(CO)12 with 1,5-bis(diphenylphosphino)pentane: Synthesis, characterization, crystal structure, Hirshfeld surface and QTAIM Analysis of Ru3(CO)10(µ-dpppe)

by Sirat S.S.; Rosli M.M.; Arshad S.; Al‐Ibadi M.A.M.; Hassan A.H.; Yusof E.N.M.; Shawkataly O.B.
Published in Journal of Molecular Structure (2025)

Exploring the synthesis, molecular structure and biological activities of novel Bis-Schiff base derivatives: A combined theoretical and experimental approach

by Gul S.; Alam A.; Zainab; Assad M.; Elhenawy A.A.; Islam M.S.; Shah S.A.A.; Parveen Z.; Shah T.A.; Ahmad M.
Published in Journal of Molecular Structure (2024)