New piperidinyl heterocyclic azoles acquired through Li(I)-catalyzed reactions: Anti-enzymatic, ADME and computational studies

by Hamid S.; Amjad H.; Abbasi M.A.; Siddiqui S.Z.; Ashraf M.; Iqbal J.; Farhan M.; Rasool S.; Shah S.A.A.; Imran S.; Rehman M.T.; Rehman A.-U.
Published in Journal of Molecular Structure (2024)

Synthesis, biological evaluation and molecular docking study of indazole based schiff base analogues as new anti-diabetic inhibitors

by Taha M.; Gilani S.J.; Kazmi I.; Rahim F.; Adalat B.; Ullah H.; Nawaz F.; Wadood A.; Ali Z.; Shah S.A.A.; Khan K.M.
Published in Journal of Molecular Structure (2024)

Multi-selective reaction of azinane bearing oxadiazoles and substituted haloalkanes catalyzed by alkali metal hydride to access anti-enzymatic agents

by Umair M.; Aziz-ur-Rehman; Abbasi M.A.; Siddiqui S.Z.; Iqbal J.; Rasool S.; Khan S.U.; Shah S.A.A.
Published in Journal of Molecular Structure (2024)

Discovery of imidazopyridine derived oxadiazole-based thiourea derivatives as potential anti-diabetic agents: Synthesis, in vitro antioxidant screening and in silico molecular mode...

by Hussain R.; Rehman W.; Rahim F.; Khan S.; Taha M.; Khan Y.; Sardar A.; Khan I.; Shah S.A.A.
Published in Journal of Molecular Structure (2023)

Synthesis, biological evaluation and molecular docking study of oxindole based chalcone analogues as potent anti-Alzheimer agents

by Taha M.; Sadia H.; Rahim F.; Khan M.I.; Hayat S.; Iqbal N.; Nawaz F.; Ullah H.; Zada H.; Shah S.A.A.; Wadood A.; Farooq R.K.; Khan K.M.
Published in Journal of Molecular Structure (2023)

In vitro and in silico assessment of bioactivity properties and pharmacokinetic studies of new 3,5-disubstituted-1,2,4-triazoles

by Amjad H.; Abbasi M.A.; Siddiqui S.Z.; Iqbal J.; Rasool S.; Ashraf M.; Hussain S.; Shah S.A.A.; Imran S.; Shahid M.; Rasool A.; Rehman M.T.; Rehman A.U.
Published in Journal of Molecular Structure (2023)

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 computational approach

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)

Measurement of the water absorption on hybrid carbon fibre prepreg waste composite and its impact on flexural performance

by Shukri, Ahmad Ashari Ahmad; Nosbi, Norlin; Omar, Mohd Firdaus; Md Saleh, Siti Shuhadah; Othman, Muhammad Bisyrul Hafi; Najib, Norazwana Mohd; Wan Ali, Wan Fahmin Faiz
Published in FUNCTIONAL COMPOSITES AND STRUCTURES (2024)

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)