83. Design and development of potent roflumilast analogues targeting PDE-4B: selectivity and pharmacokinetic insights. Here
82. Multi‐Target Rational Design and Synthesis of Some 2‐Quinolinone Antitumor Candidates Downregulating the Expression of EGFR, VEGFR‐2, and Telomerase With Apoptotic Potential. Here
81. Exploring the Topoisomerase II Inhibitory Potential of Steroidal Drugs as a Recommended Mechanism of Action for Their Anticancer Activity: In Silico and In Vitro Assessments. Here
80. Chemical composition and bioactivity of essential oils from Syzygium cumini (L.) skeels leaves and fruits. Here
79. Discovery of natural scaffolds as HER2 inhibitors for breast cancer: virtual screening, molecular dynamics, and biological characterization with selectivity profiling. Here
78. An in-depth study of indolone derivatives as potential lung cancer treatment. Here
77. Donepezil-based rational design of N-substituted quinazolinthioacetamide candidates as potential acetylcholine esterase inhibitors for the treatment of Alzheimer's disease: in vitro and in vivo studies. Here
76. LC-MS/MS profiling of Zanthoxylum piperitum (L.) DC. leaves cultivated in Egypt, isolation of its bioactive components, and interrelationships with anti-ulcerative activities: in vitro and in vivo approaches, molecular docking, and dynamics studies. Here
75. Targeted synthesis of a trimethoxyphenyltetrahydropyrimidine analogue designed as a DNA intercalator: in silico, multi-spectroscopic, thermodynamic, and in vitro approaches. Here
74. Investigating the antimicrobial and antiviral activities of Astragalus spinosus (Forssk.) Muschl.: biological assessments and in silico studies. Here
73. Chemical composition and anti-osteoarthritis potential of Lolium perenne L. assisted with computational studies. Here
72. Undescribed cytotoxic butenolides; asperterreunolides A-E, isolated from endophytic fungus Aspergillus terreus derived from Artemisia arborescens L. supported with in silico study. Here
71. Design, 3D-QSAR, molecular docking, MD simulations, ADME/Tox properties, and DFT study of benzimidazole derivatives as promising α-glucosidase inhibitors. Here
70. Cognitive-enhancing effect of Cordiadichotoma fruit on scopolamine-induced cognitive impairment in rats: metabolite profiling, in vivo, and in silico investigations. Here
69. Biological and computational assessments of thiazole derivative-reinforced bile salt enriched nanocarriers: a new gate in targeting SARS-CoV-2 spike protein. Here
68. Unveiling the Anti-inflammatory Potential of Organoselenium Schiff Bases: Computational and In vitro Studies. Here
67. Development of novel CDK9 and CYP3A4 inhibitors for cancer therapy through field and computational approaches. Here
66. Unraveling the therapeutic potential of Satureja nabateorum extract: inducing apoptosis and cell cycle arrest through p53, Bax/Bcl-2, and caspase-3 pathways in human malignant cell lines, with in silico insights. Here
65. Investigating the anti-inflammatory potential of N-amidic acid organoselenium candidates: biological assessments, molecular docking, and molecular dynamics simulations. Here
64. Synthesis, Breast Cancer Activity, Molecular Docking and Dynamic Simulation of 1,4-Dihydropyridine Derivatives. Here
63. Nuciferol C, a new sesquineolignan dimer from Cocos nucifera L.: bioactivity and theoretical investigation. Here
62. Computational Insights into Rational Design and Virtual Screening of Pyrazolopyrimidine Derivatives Targeting Janus Kinase 3 (JAK3). Here
61. The use of combined machine learning and in-silico molecular approaches for the study and the prediction of anti-HIV activity. Here
60. Identification of Ureidocoumarin-Based Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors via Drug Repurposing Approach, Biological Evaluation, and In Silico Studies Here
59. Unsuccessful synthesis of individual 1,1-dinitroethene Here
58. Revealing Innovative JAK1 and JAK3 Inhibitors: A Comprehensive Study Utilizing QSAR, 3D-Pharmacophore Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Here
57. Computational 3D Modeling-Based Identification of Inhibitors Targeting Cysteine Covalent Bond Catalysts for JAK3 and CYP3A4 Enzymes in the Treatment of Rheumatoid Arthritis Here
56. Lead Optimization of BIBR1591 To Improve Its Telomerase Inhibitory Activity: Design and Synthesis of Novel Four Chemical Series with In Silico, In Vitro, and In Vivo Preclinical Assessments Here
55. QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors. Here
54. Natural Products as Potential Inhibitors of FLT3 for Acute Myeloid Leukemia: HTVS, Docking, and Molecular Dynamic Simulation. Here
53. The non-ideality in binary aqueous systems contributed to the different abilities of solvent entities incorporated in the solvation shell of methylene blue. Here
52. Novel coumarin benzamides as potent and reversible monoamine oxidase-B inhibitors: Design, synthesis, and neuroprotective effects. Here
51. Investigating the superiority of chitosan/D-alpha-tocopheryl polyethylene glycol succinate binary coated bilosomes in promoting the cellular uptake and anti-SARS-CoV-2 activity of polyphenolic herbal drug candidate. Here
50. Investigating the promising SARS-CoV-2 main protease inhibitory activity of secoiridoids isolated from Jasminum humile; in silico and in virto assessments with structure-activity relationship. Here
49. In-silico evaluation, chemical reactivity, and covalent docking study of Various Quinazolines and pyridopyrimidines as Inhibitors for the epidermal growth factor receptor. Here.
48. Detection of Coronaviruses in Bats in Lebanon during 2020. Here
47. Experimental Design of D-α-tocopherol polyethylene glycol 1000 succinate Stabilized Bile Salt Based Nano-vesicles for Improved Cytotoxicity and Bioavailability of Colchicine Binding Site Inhibitor Candidates: In Vitro, In silico, and Pharmacokinetic Studies. Here
46. Development of new TAK-285 derivatives as potent EGFR/HER2 inhibitors possessing antiproliferative effects against 22RV1 and PC3 prostate carcinoma cell lines. Here
45. Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of N-(5-nitrothiazol-2-yl)-carboxamido candidates: in vitro and in silico studies. Here
44. Sterical index: a novel, simple tool for the interpretation of organic reaction mechanisms. Here
43. Design, synthesis, and biological evaluation of thienopyrimidine derivatives as multifunctional agents against Alzheimer's disease. Here
42. Investigating the Potential Anticancer Activities of Antibiotics as Topoisomerase II Inhibitors and DNA Intercalators: In Vitro, Molecular Docking, Molecular Dynamics, and SAR Studies. Here
41. Multitarget potential of phytochemicals from the traditional medicinal tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as potential medicaments for cardiovascular disease: An in-silico approach. Here
40. Design, Synthesis, Biological Evaluation, and Molecular Dynamics Studies of Novel Lapatinib Derivatives. Here
39. A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy. Here
38. Anticholinesterase Activity of Budmunchiamine Alkaloids Revealed by Comparative Chemical Profiling of Two Albizia Spp., Molecular Docking and Dynamic Studies. Here
37. Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies. Here
36. Potential topoisomerase inhibitors from Aspergillus terreus using virtual screening. Here
35. Design and Synthesis of Novel Benzoazoninone Derivatives as Potential CBSIs and Apoptotic Inducers: In Vitro, In Vivo, Molecular Docking, Molecular Dynamics, and SAR Studies. Here
34. Synthesis, Structural Characterization, DFT Calculations, Molecular Docking, and Molecular Dynamics Simulations of a Novel Ferrocene Derivative to Unravel its Potential Antitumor Activity. Here
33. In silico mutational analysis of ACE2 to check the susceptibility of lung cancer patients towards COVID-19. Here
32. Newly Synthesized Series of Oxoindole-Oxadiazole Conjugates as Potential Anti-SARS-CoV-2 Agents: In Silico and In Vitro Studies. Here
31. In vitro and computational insights revealing the potential inhibitory effect of Tanshinone IIA against influenza A virus. Here
30. Aqueous Solution Equilibria and Spectral Features of Copper Complexes with Tripeptides Containing Glycine or Sarcosine and Leucine or Phenylalanine. Here
29. Revisiting activity of some glucocorticoids as a potential inhibitor of SARS-CoV-2 main protease: theoretical study. https://doi.org/10.1039/D0RA10674G
28. Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights. https://doi.org/10.1039/D1RA05268C
27. Quantum chemical modelling, synthesis, spectroscopic (FT-IR, excited States, UV–Vis) studies, FMO, QTAIM, NBO and NLO analyses of two new azo derivatives. https://doi.org/10.1016/j.molstruc.2021.130810
26. Two new dichroic dyes: Quantum chemical modelling, synthesis, optical properties and their application in polarizing films. https://doi.org/10.1016/j.molstruc.2021.130353
25. Molecular docking and dynamics simulations reveal the potential of anti-HCV drugs to inhibit COVID-19 main protease. https://dx.doi.org/10.34172/PS.2021.3
24. Flavonoid Content of The Libyan Onosma Cyrenaicum: Isolation, Identification, Electronic Chemical Reactivity, Drug Likeness, Docking, and MD Study. https://dx.doi.org/10.1080/07391102.2021.1897046
23. Bicyclo[1.1.1]Pentane as Phenyl Substituent in Atorvastatin Drug to improve Physicochemical Properties: Drug-likeness, DFT, Pharmacokinetics, Docking, and Molecular Dynamic Simulation.https://doi.org/10.1016/j.molstruc.2020.129628
22. DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease. https://doi.org/10.1016/j.molstruc.2020.129461
21. Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives. https://doi.org/10.2174/1570178617999200812133402
20. Antitumor and Antioxidant Activities of the New Synthesized Azomethine Derivatives: Experimental and Theoretical Investigations. https://doi.org/10.2174/1570178617666200319121649
19. Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease.https://doi.org/10.1016/j.heliyon.2020.e05641
18. Quantum chemical modeling, synthesis, FT-IR, 1H NMR, 13C NMR and UV/Vis of new azomethine derivatives. https://doi.org/10.1016/j.molstruc.2020.128799
17. Negative solvatochromic behavior and theoretical investigation on 2-amino-4-(4-(dimethyl amino)phenyl)buta-1,3-diene-1,1,3-tricarbonitrile. https://doi.org/10.1016/j.cdc.2020.100465
16. Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzo[d]oxazole derivatives. https://doi.org/10.1016/j.molstruc.2019.127352
15. Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study. https://doi.org/10.1007/s10450-019-00182-7
14. Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO–LUMO Investigations. https://doi.org/10.1134/S0036024419120203
13. Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives: Synthesis, DPPH, ABTS, Biological and DFT Investigations. DOI：10.14102/j.cnki.0254-5861.2011-2243
12. Optimization, Spectroscopic(FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives. DOI：10.14102/j.cnki.0254-5861.2011-2251
11. Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study. https://doi.org/10.1007/s00894-019-4006-7
10. Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study. https://doi.org/10.2174/1566524019666190226111823
9. Conformational analysis of N2F4 inside C60 and C80 Fullerenes. https://worldresearchersassociations.com/ChemSpecialMay2019/17.pdf
8. Adsorption Properties of the New Anti-cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO-LUMO Investigations. https://doi.org/10.1007/s10876-018-1460-9
7. Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations. https://doi.org/10.1016/j.molstruc.2018.01.005
6. Anisotropy (optical, electrical and thermal conductivity) in thin polarizing films for UV/Vis regions of the spectrum: Experimental and theoretical investigations. https://doi.org/10.1016/j.saa.2017.11.029
5. A DFT study of the effect of halogenation on the conformation of 1,4-dithiin and its S-oxide derivatives. http://revroum.lew.ro/wp-content/uploads/2018/04/Art%2005.pdf
4. 4H-Quinolizin-4-one Derivatives: A Review. Here
3. Novel Pyrazole Derivatives From 3-Aminopyridine Diazonium Salt. Here
2. Conformational Behavior of N-methylhydroxyamine in Nanotube. Here
1. Two routes comparison for synthesis of 5-aminopyrazole derivative. Here