Dilworth L, Facey A, Omoruyi F (2021) Diabetes mellitus and its metabolic complications: the role of adipose tissues. Int J Mol Sci 22(14):7644

CAS  PubMed  PubMed Central  Google Scholar 

Czech MP (2017) Insulin action and resistance in obesity and type 2 diabetes. Nat Med 23(7):804–814

CAS  PubMed  PubMed Central  Google Scholar 

Hassan HF, Kadhim NA, Jassim MA (2022) The impact of oxidative stress on the activity of adenosine deaminase and its isoenzymes in nephropathy patients from Wasit-Iraq. Int J Health Sci 6(S8):4968–4979

Google Scholar 

Farwa U, Raza MA (2022) Heterocyclic compounds as a magic bullet for diabetes mellitus: a review. RSC Adv 12(35):22951–22973

CAS  PubMed  PubMed Central  Google Scholar 

Ali MK, Pearson-Stuttard J, Selvin E, Gregg EW (2022) Interpreting global trends in type 2 diabetes complications and mortality. Diabetologia 65(1):3–13

PubMed  Google Scholar 

Baynes K (2022) InMedicine for finals and beyond, 19. CRC, pp 429–470

Li X, Wang Y, Wu J, Jin Z, Dijkhuizen L, Svensson B, Bai Y (2024) Designing starch derivatives with desired structures and functional properties via rearrangements of glycosidic linkages by starch-active transglycosylases. Crit Rev Food Sci Nutr 64(23):8265–8278

CAS  PubMed  Google Scholar 

Oyenado OA, Omoruyi IM (2024) Review of amylase production by microorganisms and their industrial application. IJS 28(2):537–553

Google Scholar 

Kasar SS, Maheshwari VL, Pawar PK (2022) Bioactive α-amylase inhibitors: sources, mechanism of action, biochemical characterization, and applications. NEPI 4:59–104

Google Scholar 

Chandrasekaran M (ed) (2016) (Ed.). Enzymes in food and beverage processing. CRC, Boca Raton, FL, USA

Google Scholar 

Akamine IT, Mansoldo FR, Vermelho AB (2023) Hydrolase activities of sourdough microorganisms. Fermentation 20(2):90

Google Scholar 

Kaur N, Kumar V, Nayak SK, Wadhwa P, Kaur P, Sahu SK (2021) Α-amylase as molecular target for treatment of diabetes mellitus: A comprehensive review. Chem Bio Drug Des 98(4):539–560

CAS  Google Scholar 

Dash RP, Babu RJ, Srinivas NR (2018) Reappraisal and perspectives of clinical drug–drug interaction potential of α-glucosidase inhibitors such as acarbose, Voglibose and Miglitol in the treatment of type 2 diabetes mellitus. Xenobiotica 2(1):89–108

Google Scholar 

Keri RS, Chand K, Budagumpi S, Somappa SB, Patil SA, Nagaraja BM (2017) An overview of benzo [b] thiophene-based medicinal chemistry. Eur J Med Chem 29:138:1002–1033

Google Scholar 

Singh A, Singh G, Bedi PMS (2020) Thiophene derivatives: A potent multitargeted Pharmacological scaffold. J Heterocycl Chem 57(7):2658–2703

CAS  Google Scholar 

Hawash M, Qaoud MT, Jaradat N, Abdallah S, Issa S, Adnan N, Hoshya M, Sobuh S, Hawash Z (2022) Anticancer activity of thiophene Carboxamide derivatives as CA-4 biomimetics: synthesis, biological potency, 3D spheroid model, and molecular dynamics simulation. Biomimetics 17(4):247

Google Scholar 

Dhanya TM, Anjali Krishna G, Savitha DP, Shanty AA, Divya KM, Priya SK, Mohanan PV (2023) A review on the synthesis and biological relevance of benzo [b] thiophene derivatives. Phosphorus Sulfur Silicon Relat Elem 198(4):283–299

CAS  Google Scholar 

Khan S, Rehman MU, Iqbal T, Fiaz Z, Taslimi P, Darwish HW, Adnan M (2025) Experimental and computational analysis of benzothiophene as a selective inhibitors of diabetes mellitus. J Mol Graph Model 138:109010

CAS  PubMed  Google Scholar 

Qazi AI, Ahmad B, Sahibzada MU, Anwar F, Khusro A, Alhumaydhi FA, Mohamed AA, Mostafa-Hedeab G, Emran TB (2023) Evaluation of antidiabetic activity of oxadiazole derivative in rats. Evid Based Complement Alternat Med (1):1141554

Joshi RJ, Dholariya MP, Chothani SR, Chamakiya CA, Varu HL, Karmur MB, Maliwal D, Pissurlenkar RR, Bapodra AH, Patel AS, Kapuriya NP (2024) Synthesis, antidiabetic activity and in Silico studies of benzo [b] thiophene based small molecule α-amylase inhibitors. J Mol Struct 15:1312:138570

Google Scholar 

Hussain M, Chikkamath V, Ittagi S (2020) Evaluation of Α-Amylase inhibitory and antidiabetic potential of novel 1, 3, 4-Oxadiazole derivatives. RGUHS J Pharm Sci 10(3)

Gupta O, Chawla G, Pradhan T (2024) 1, 3, 4-oxadiazole scaffold in antidiabetic drug discovery: an overview. Mini Rev Med Chem 24(20):1800–1821

CAS  PubMed  Google Scholar 

Anwar T, Kumar P, Khan AU (2024) Molecular Docking for computer-aided drug design. Academic, pp 1–30

Dhanya TM, Anjali Krishna G, Savitha DP, Shanty AA, Divya KM, Priya SK, Mohanan PV (2023) A review on the synthesis and biological relevance of benzo [b] thiophene derivatives. Phosphorus Sulfur Silicon Relat Elem 3(4):283–299

Google Scholar 

Ali I, Iqbal MN, Ibrahim M, Haq IU, Alonazi WB, Siddiqi AR (2023) Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation. Plos one. 16;18(11):e0294511

Guin S, Ghosh T, Rout SK, Banerjee A, Patel BK (2011) Cu (II) catalyzed Imine C–H functionalization leading to synthesis of 2, 5-substituted 1, 3, 4-oxadiazoles. Org Lett 13(22):5976–5979

CAS  PubMed  Google Scholar 

Trott O, Olson AJ (2010) AutoDock vina: improving the speed and accuracy of Docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 30(2):455–461

Google Scholar 

Faloye KO, Tripathi MK, Fakola EG, Adepiti AO, Adesida SA, Oyeleke IO, Adebayo PA, Aregbesola AE, Famuyiwa SO, Akinyele OF (2025) Plasmepsin II inhibitory potential of phytochemicals isolated from African antimalarial plants: a computational approach. J Biomol Struct Dyn 43(1):505–520

CAS  PubMed  Google Scholar 

Sousa da Silva AW, Vranken WF (2012) ACPYPE-Antechamber python parser interface. BMC Res Notes 5:1–8

Google Scholar 

Wang J, Wang W, Kollman PA, Case DA (2006) Automatic atom type and bond type perception in molecular mechanical calculations. J Mol Graph Model 23(2):247–260

Google Scholar 

Lindorff-Larsen K, Piana S, Palmo K, Maragakis P, Klepeis JL, Dror RO, Shaw DE (2010) Improved side‐chain torsion potentials for the amber ff99SB protein force field. Proteins: Struct Funct Bioinf 78(8):1950–1958

CAS  Google Scholar 

Jorgensen WL, Madura JD (1983) Quantum and statistical mechanical studies of liquids. 25. Solvation and conformation of methanol in water. J Am Chem Soc 105(6):1407–1413

CAS  Google Scholar 

Petrova SS, Solov’ev AD (1997) The origin of the method of steepest descent. Historia Mathematica 24(4):361–375

Google Scholar 

Hestenes MR (1973) Toward a modeling theory of physics instruction. J Optim Theory Appl 11(4):323–334

Google Scholar 

Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J Chem Phys 126(1):014101

PubMed  Google Scholar 

Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81(8):3684–3690

CAS  Google Scholar 

Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: A new molecular dynamics method. J Appl Phys 52(12):7182–7190

CAS  Google Scholar 

Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) LINCS: A linear constraint solver for molecular simulations. J Comput Chem 18(12):1463–1472

CAS  Google Scholar 

Petersen HG (1995) Quantum coherence in the reflection of above barrier wave packets. J. Chem. Phys 103(9):3668–3679

Pérez-Hernández G, Peter W (2022) Hildebrand, bioinformatics, Preprint, https://doi.org/10.1101/2022.07.15.500163

Sittel F, Jain A, Stock G (2014) Principal component analysis of molecular dynamics: on the use of cartesian vs. internal coordinates. J Chem Phys 141(1):014111

PubMed  Google Scholar 

Maisuradze GG, Liwo A, Scheraga HA (2010) Relation between free energy landscapes of proteins and dynamics. J Chem Theory Comput 6(2):583–595. https://doi.org/10.1021/ct9005745

CAS  PubMed  PubMed Central  Google Scholar 

Valdés-Tresanco MS, Valdés-Tresanco ME, Valiente PA, Moreno E (2021) gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS. J Chem Theory Comput 17(10):6281–6291. https://doi.org/10.1021/acs.jctc.1c00645

CAS  PubMed  Google Scholar 

Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 1993 15(2):1372–1377

Google Scholar 

Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2012) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 1:64:4–17

Google Scholar 

McCue P, Kwon YI, Shetty K (2005) Anti-diabetic and anti-hypertensive potential of sprouted and solid-state bioprocessed soybean. J Food Biochem 29(3):278–294

CAS  Google Scholar 

Irfan A, Faisal S, Ahmad S, Al-Hussain SA, Javed S, Zahoor AF, Parveen B, Zaki ME (2023) Structure-based virtual screening of furan-1, 3, 4-oxadiazole tethered N-phenylacetamide derivatives as novel class of hTYR and hTYRP1 inhibitors. Pharmaceuticals 23;16(3):344

Diab RT, Abdel-Sami ZK, Abdel-Aal EH, Al-Karmalawy AA, Abo-Dya NE (2021) Design and synthesis of a new series of 3, 5-disubstituted-1, 2, 4-oxadiazoles as potential Colchicine binding site inhibitors: antiproliferative activity, molecular docking, and SAR studies. New J Chem 45(46):21657–21669

CAS  Google Scholar 

Braga LS, Leal DH, Kuca K, Ramalho TC (2020) Perspectives on the role of the frontier effective-for-reaction molecular orbital (FERMO) in the study of chemical reactivity: an updated review, Curr. Org. Chem 1;24(3):314– 31

Mortier J, Rakers C, Bermudez M, Murgueitio MS, Riniker S, Wolber G (2015) The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes, drug discov. Today 20(6):686–702. https://doi.org/10.1016/j.drudis.2015.01.003

CAS  Google Scholar 

Magala P, Klevit RE, Thomas WE, Sokurenko EV, Stenkamp RE (2020) RMSD analysis of structures of the bacterial protein FimH identifies five conformations of its lectin domain. Proteins 88(4):593–603. https://doi.org/10.1002/prot.25840

CAS  PubMed  Google Scholar 

Pavan M, Menin S, Bassani D, Sturlese M, Moro S (2022) Qualitative Estimation of protein–ligand complex stability through thermal Titration molecular dynamics simulations. J Chem Inf Model 62(22):5715–5728. https://doi.org/10.1021/acs.jcim.2c00995

CAS  PubMed  PubMed Central  Google Scholar 

Rampogu S, Lee G, Park JS, Lee KW, Kim MO (2022) Molecular Docking and molecular dynamics simulat