1 A New Class of β-Pyrrolidino-1,2,3-Triazole Derivatives as β-Adrenergic Receptor Inhibitors: Synthesis, Pharmacological, and Docking Studies.

2 Discovery of novel West Nile Virus protease inhibitor based on isobenzonafuranone and triazolic derivatives of eugenol and indan-1,3-dione scaffolds.

3 Coordination of a triazine ligand with Cu and Ag investigated by spectral, structural, theoretical and docking studies.

4 Acute and 30-day oral toxicity studies of a novel coccidiostat - ethanamizuril.

5 Pore-size dominated electrochemical properties of covalent triazine frameworks as anode materials for K-ion batteries.

6 Design, synthesis, docking, and antimicrobial evaluation of some novel pyrazolo[1,5-] pyrimidines and their corresponding cycloalkane ring-fused derivatives as purine analogs.

7 Amino acids conjugated quinazolinone-Schiff's bases as potential antimicrobial agents: Synthesis, SAR and molecular docking studies.

8 Molecular Docking Studies, In silico ADMET Screening of Some Novel Thiazolidine Substituted Oxadiazoles as Sirtuin 3 Activators Targeting Parkinson's Disease

9 New piperidine-hydrazone derivatives: Synthesis, biological evaluations and molecular docking studies as AChE and BChE inhibitors

10 Synthesis, biological evaluation and docking studies of chalcone and flavone analogs as antioxidants and acetylcholinesterase inhibitors

11 Corrigendum: Ursolic Acid Hydrazide Based Organometallic Complexes: Synthesis, Characterization, Antibacterial, Antioxidant, and Docking Studies

12 Fluorescence and Docking Studies of the Interaction between Human Serum Albumin and Pheophytin

13 Biological Evaluation and Docking Studies of Synthetic Oleanane-type Triterpenoids.

14 Novel Pyrazoloquinolin-2-ones: Design, synthesis, docking studies, and biological evaluation as antiproliferative EGFR-TK inhibitors.

15 Indole hybridized diazenyl derivatives: synthesis, antimicrobial activity, cytotoxicity evaluation and docking studies.

16 Investigation on 4-amino-5-substituent-1,2,4-triazole-3-thione Schiff bases an antifungal drug by characterization (spectroscopic, XRD), biological activities, molecular docking studies and electrostatic potential (ESP)

17 Biscoumarin-1,2,3-triazole hybrids as novel anti-diabetic agents: Design, synthesis, in vitro α-glucosidase inhibition, kinetic, and docking studies.

18 Certain 4-iminoflavones derivatives: Synthesis, docking studies, antiasthmatic and antimicrobial agents

19 Synthesis, characterization, biological evaluation and docking studies of organo phosphorous pyrazole5-one derivatives of Isatine Mannich bases derivatives of sortase A staphylococcus inhibitors

20 Synthesis, anticancer activity and molecular docking studies on 1,2-diarylbenzimidazole analogues as anti-tubulin agents.

21 Metabolite profiling of Cycas revoluta leaf extract and docking studies on alpha-glucosidase inhibitory molecular targets by phytochemicals

22 Synthesis, biological activities, and docking studies of d-pantolactone derivatives as novel FAS inhibitors.

23 In vitro Biological Estimation of [1,2,3]triazolo[4,5-d]pyrimidine Derivatives as Anti-breast Cancer Agent: DFT, QSAR and Docking Studies.

24 Antioxidant and anti-infective potential of ethanolic extract of eriobotrya bengalensis (Roxb.) Hook. F.: Phytochemicals investigation and molecular docking studies

25 Viscosine as a Potent and Safe Antipyretic Agent Evaluated by Yeast-Induced Pyrexia Model and Molecular Docking Studies.

26 Design And Molecular Docking Studies Of Some 2, 3 Di-Substituted Quinazolin-4-One Analogues Against Staphylococcus aureus UDG.

27 Synthesis, anti-inflammatory, bactericidal activities and docking studies of novel 1,2,3-triazoles derived from ibuprofen using click chemistry.

28 Design, click synthesis, anticancer screening and docking studies of novel benzothiazole-1,2,3-triazoles appended with some bioactive benzofused heterocycles

29 Salophen Copper(II) Complex-Assisted Click Reactions for Fast Synthesis of 1,2,3-Triazoles Based on Naphthalene-1,4-dione Scaffold, Antibacterial Evaluation, and Molecular Docking Studies

30 3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

31 1,2,4-Triazole-based benzothiazole/benzoxazole derivatives: Design, synthesis, p38α MAP kinase inhibition, anti-inflammatory activity and molecular docking studies.

32 Synthesis, biological activities and molecular docking studies of some novel 2,4,5-trisubstituted-1,2,4-triazole-3-one derivatives as potent tyrosinase inhibitors

33 Synthesis, anti-inflammatory, p38α MAP kinase inhibitory activities and molecular docking studies of quinoxaline derivatives containing triazole moiety

34 Molecular docking studies and ADMET properties of new 1.2.3 triazole derivatives for anti-breast cancer activity

35 New library of pyrazole-imidazo[1,2-α]pyridine molecular conjugates: Synthesis, antibacterial activity and molecular docking studies.

36 Novel tribenzylaminobenzolsulphonylimine based on their pyrazine and pyridazines: Synthesis, characterization, antidiabetic, anticancer, anticholinergic, and molecular docking studies.

37 Synthesis of coumarin-sulfonamide derivatives and determination of their cytotoxicity, carbonic anhydrase inhibitory and molecular docking studies

38 Isatin based Schiff bases as inhibitors of $\alpha$-glucosidase: Synthesis, characterization, in vitro evaluation and molecular docking studies

39 Molecular Docking studies reveals Rhein from rhubarb (Rheum rhabarbarum) as a putative inhibitor of ATP-binding Cassette Super Family G member 2.

40 Novel phthalimide based analogues: design, synthesis, biological evaluation, and molecular docking studies.

41 Structural basis of pyrazolopyrimidine derivatives as CAMKIIδ kinase inhibitors: insights from 3D QSAR, docking studies and in silico ADMET evaluation

42 Green synthesis, biological activity evaluation, and molecular docking studies of aryl alkylidene 2, 4-thiazolidinedione and rhodanine derivatives as antimicrobial agents.

43 Synthesis, in-vitro α-glucosidase inhibition, antioxidant, in-vivo antidiabetic and molecular docking studies of pyrrolidine-2,5-dione and thiazolidine-2,4-dione derivatives

44 Synthesis, Antimicrobial Activity, Structure-Activity Relationship, and Molecular Docking Studies of Indole Diketopiperazine Alkaloids.

45 1,2,3-Triazoles based 3-substituted 2-thioquinoxalines: Synthesis, anti-bacterial activities, and molecular docking studies

46 Cytotoxicity, alpha-glucosidase inhibition and molecular docking studies of hydroxamic acid chromium(III) complexes.

47 Study of the Binding Interaction between Wortmannin and Calf Thymus DNA: Multispectroscopic and Molecular Docking Studies.

48 Synthesis and molecular docking studies of potent $\alpha$-glucosidase inhibitors based on biscoumarin skeleton

49 Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil.

50 Synthesis, in vitro biological evaluation and in silico molecular docking studies of novel β-lactam-anthraquinone hybrids.

51 Triorganotin(IV) complexes of Schiff base derived from 1,2,4-triazole moiety: Synthesis, spectroscopic investigation, DFT studies, antifungal activity and molecular docking studies

52 Synthesis, crystal structure, evaluation of urease inhibition potential and the docking studies of cobalt(III) complex based on barbituric acid Schiff base ligand

53 Discovery and evaluation of inhibitory activity and mechanism of arylcoumarin derivatives on Theileria annulata enolase by in vitro and molecular docking studies.

54 Synthesis, biological activities, and molecular docking studies of 2-mercaptobenzimidazole based derivatives.

55 Synthesis and molecular docking studies of some novel Schiff bases incorporating 6-butylquinolinedione moiety as potential topoisomerase IIβ inhibitors.

56 Synthesis, characterization, DNA interaction and docking studies of novel Schiff base ligand derived from 2,6-diaminopyridine and its complexes

57 Design, synthesis,: In silico docking studies and biological evaluation of novel quinoxaline-hydrazide hydrazone-1,2,3-triazole hybrids as α-glucosidase inhibitors and antioxidants

58 Synthesis, antitumor evaluation, and molecular docking studies of indole–indazolyl hydrazide–hydrazone derivatives

59 Design, synthesis, in vitro antimicrobial evaluation and molecular docking studies of indol-2-one tagged with morpholinosulfonyl moiety as DNA gyrase inhibitors.

60 An efficient synthetic approach toward a sporadic heterocyclic scaffold: 1,3-Oxathiol-2-ylidenes; alkaline phosphatase inhibition and molecular docking studies.

61 Design, Synthesis, Structure-Activity Relationship and Docking Studies of Novel Functionalized Arylvinyl-1,2,4-Trioxanes as Potent Antiplasmodial as well as Anticancer Agents.

62 Synthesis, alpha-Glucosidase, Thymidine phosphorylase, Lipoxygenase Inhibitory Potentials of Thiobarbituric acid analogues and their Molecular docking studies

63 flavonoids from sideritis species: human monoamine oxidase (hmao) inhibitory activities, molecular docking studies and crystal structure of xanthomicrol

64 synthesis, biological evaluation and molecular docking studies of ferrocene derivatives coupling with n-heterocyclic on human breast cancer

65 in vitro and in vivo evaluation of polyherbal formulation against russell’s viper and cobra venom and screening of bioactive components by docking studies

66 synthesis and dpph scavenging assay of reserpine analogues, computational studies and in silico docking studies in ache and bche responsible for alzheimer's disease

67 antimalarial activity of 4-metoxychalcones: docking studies as falcipain/plasmepsin inhibitors, admet and lipophilic efficiency analysis to identify a putative oral lead candidate

68 synthesis, anti-microbial and molecular docking studies of quinazolin-4(3h)-one derivatives

69 synthesis of pyrazole-thiobarbituric acid derivatives: antimicrobial activity and docking studies

70 synthesis, biological evaluation, and docking studies of a novel sulfonamido-based gallate as pro-chondrogenic agent for the treatment of cartilage

71 Unexpected synthesis, single-crystal x-ray structure, anticancer activity, and molecular docking studies of certain 2–((imidazole/benzimidazol–2–yl)thio)– 1–arylethanones

72 Antibacterial evaluation and molecular docking studies of pyrazole–thiosemicarbazones and their pyrazole–thiazolidinone conjugates

73 2-Aryl-3-(6-trifluoromethoxy)benzo[d]thiazole-based thiazolidinone hybrids as potential anti-infective agents: Synthesis, biological evaluation and molecular docking studies

74 Synthesis, characterization, antibacterial evaluation, 2D-QSAR modeling and molecular docking studies for benzocaine derivatives.

75 One-pot synthesis of novel benzimidazoles with a naphthalene moiety as antimicrobial agents and molecular docking studies

76 Phenethyl p-coumarate and N-phenethyl-p-coumaramide: Synthesis, Characterization, Docking Studies and Anticancer Activity through P388 Cell

77 Searching inhibitors for three important proteins of COVID-19 through molecular docking studies

78 Searching inhibitors for three important proteins of COVID-19 through molecular docking studies

79 In vitro investigation of Mangifera indica L. peel extracts: antibacterial, antioxidant, and docking studies.

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