1 |
Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.
62
|
Wang L...Yang Z
|
36342274 |
2023 |
2 |
Benchmarked molecular docking integrated molecular dynamics stability analysis for prediction of SARS-CoV-2 papain-like protease inhibition by olive secoiridoids.
62
|
Thangavel N...Albratty M
|
36338939 |
2023 |
3 |
Computational analysis of natural product B-Raf inhibitors.
62
|
Chettri S...Raghavendra NM
|
36208592 |
2023 |
4 |
Interactive deciphering electron-shuttling characteristics of Coffea arabica leaves and potential bioenergy-steered anti-SARS-CoV-2 RdRp inhibitor via microbial fuel cells.
62
|
Tsai PW...Chen BY
|
36405420 |
2023 |
5 |
Rational design of an anti-cancer peptide inhibiting CD147 / Cyp A interaction.
62
|
Maani Z...Mansouri P
|
36128074 |
2023 |
6 |
Point mutation consideration in CcO protein of the electron transfer chain by MD simulation.
62
|
Shojapour M...Farahmand S
|
36037732 |
2022 |
7 |
Fimbristylis aestivalis Vahl: a potential source of cyclooxygenase-2 (COX-2) inhibitors.
62
|
Talukder S...Daula AFMSU
|
36056995 |
2022 |
8 |
QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate.
62
|
Edache EI...Shallangwa GA
|
35730025 |
2022 |
9 |
Integrated structure-guided computational design of novel substituted quinolizin-4-ones as Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors.
62
|
Vyas VK...Patel S
|
36401950 |
2022 |
10 |
Substitution of PINK1 Gly411 modulates substrate receptivity and turnover.
62
|
Fiesel FC...Springer W
|
36469690 |
2022 |
11 |
Detection of Rickettsia montanensis in Dermacentor variabilis in Northern Wisconsin.
62
|
Vincent GP...Hulstrand AM
|
36322883 |
2022 |
12 |
Knowledge, attitudes, and practices of Illinois medical professionals related to ticks and tick-borne disease.
62
|
Carson DA...Smith RL
|
36277108 |
2022 |
13 |
Emerging Spotted Fever Rickettsioses in the United States.
62
|
Kidd L
|
36336422 |
2022 |
14 |
Dermatological manifestations of tick-borne viral infections found in the United States.
62
|
Rupani A...Bechelli J
|
36443864 |
2022 |
15 |
Immune Monitoring of Paediatric Patients Infected with Rickettsia rickettsii, Ehrlichia canis and Coinfected.
62
|
Garcia-Rosales L...Espino-Solis GP
|
36422602 |
2022 |
16 |
Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease.
62
|
Shode FO...Govender KK
|
36422295 |
2022 |
17 |
In silico design of a TLR4-mediating multiepitope chimeric vaccine against amyotrophic lateral sclerosis via advanced immunoinformatics.
62
|
Saleki K...Nouri HR
|
35707959 |
2022 |
18 |
Structure and dynamic simulation-based interactions of benzenoids, pyrroles and organooxygen compounds for effective targeting of GPX4 in ischemic stroke.
62
|
Sangwan N...Avti PK
|
36326469 |
2022 |
19 |
Single substitution in α-helix of active center enhanced thermostability of Aspergillus awamori exo-inulinase.
62
|
Dotsenko A...Sinitsyn A
|
36473387 |
2022 |
20 |
An immunoinformatic approach employing molecular docking and molecular dynamics simulation for evaluation of l-asparaginase produced by Bacillus velezensis.
62
|
Hozoorbakhsh F...Khademi Dehkordi M
|
36377397 |
2022 |
21 |
Molecular modelling of SdiA protein by selected flavonoid and terpenes compounds to attenuate virulence in Klebsiella pneumoniae.
62
|
Adeosun IJ...Cosa S
|
36416609 |
2022 |
22 |
The search for new efficient inhibitors of SARS-COV-2 through the De novo drug design developed by artificial intelligence.
62
|
da Fonseca AM...Marinho ES
|
36420665 |
2022 |
23 |
Synthesis, biological assessment, and computational investigations of nifedipine and monastrol analogues as anti-leishmanial major and anti-microbial agents.
62
|
Khalilzadeh M...Farhadi G
|
36417095 |
2022 |
24 |
Oncoinformatic screening of the gene clusters involved in the HER2-positive breast cancer formation along with the in silico pharmacodynamic profiling of selective long-chain omega-3 fatty acids as the metastatic antagonists.
62
|
Morshed AKMH...Nurunnahar
|
36445532 |
2022 |
25 |
Volatile compounds of Bacillus pseudomycoides induce growth and drought tolerance in wheat (Triticum aestivum L.).
62
|
Paul GK...Saleh MA
|
36352019 |
2022 |
26 |
Current insights and molecular docking studies of the drugs under clinical trial as rdrp inhibitors in COVID-19 treatment.
62
|
Pauly I...Kumar P
|
36345244 |
2022 |
27 |
Pharmacophore modelling, docking and molecular dynamic simulation studies in the discovery of potential human renin inhibitors.
62
|
Halimi M...Hajipasha A
|
35932508 |
2022 |
28 |
A designed peptide-based vaccine to combat Brucella melitensis, B. suis and B. abortus: Harnessing an epitope mapping and immunoinformatics approach.
62
|
Tarrahimofrad H...Mirzaei H
|
36115112 |
2022 |
29 |
Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE scoring, dynamic studies, and pharmacokinetic prediction.
62
|
Rasul HO...Kivrak A
|
36318405 |
2022 |
30 |
Molecular modeling, docking and dynamics studies of fenugreek (Trigonella foenum-graecum) α-amylase.
62
|
Kumar A...Kayastha AM
|
36369783 |
2022 |
31 |
Potential of paracetamol for reproductive disruption: molecular interaction, dynamics, and MM-PBSA based in-silico assessment.
62
|
Abdi SAH...Nagarajan S
|
36253940 |
2022 |
32 |
A computational study on strontium ion modified hydroxyapatite-fibronectin interactions.
62
|
Basu S...Maiti PK
|
36373734 |
2022 |
33 |
Analyzing PKC Gamma (+ 19,506 A/G) polymorphism as a promising genetic marker for HCV-induced hepatocellular carcinoma.
62
|
Abid F...Razak S
|
36451234 |
2022 |
34 |
Molecular Dynamics Simulations to Decipher the Role of Phosphorylation of SARS-CoV-2 Nonstructural Proteins (nsps) in Viral Replication.
62
|
Alomair L...Rashid M
|
36366534 |
2022 |
35 |
Deep-learning based repurposing of FDA-approved drugs against Candida albicans dihydrofolate reductase and molecular dynamics study.
62
|
Joshi T...Chandra S
|
33879017 |
2022 |
36 |
In Silico Identification of Promising New Pyrazole Derivative-Based Small Molecules for Modulating CRMP2, C-RAF, CYP17, VEGFR, C-KIT, and HDAC-Application towards Cancer Therapeutics.
62
|
Bennani FE...Ansar M
|
36354673 |
2022 |
37 |
Phylogenic analysis of coronavirus genome and molecular studies on potential anti-COVID-19 agents from selected FDA-approved drugs.
62
|
Ishola AA...Asogwa NT
|
33749538 |
2022 |
38 |
Medicinal plant compounds as promising inhibitors of coronavirus (COVID-19) main protease: an in silico study.
62
|
Jamali N...Saffari-Chaleshtori J
|
33970805 |
2022 |
39 |
MurC ligase of multi-drug resistant Salmonella Typhi can be inhibited by novel Curcumin derivative: Evidence from molecular docking and dynamics simulations.
62
|
Debroy R...Ramaiah S
|
35985453 |
2022 |
40 |
The interaction analysis between human serum albumin with chlorpyrifos and its derivatives through sub-atomic docking and molecular dynamics simulation techniques.
62
|
Khan NS...Poddar NK
|
36105863 |
2022 |
41 |
Identification and molecular modeling of novel endogenous activator proteins of Sirt-1: an in silico study.
62
|
A S...Kamalamma S
|
36229233 |
2022 |
42 |
An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review.
62
|
Singh MB...Singh P
|
36288640 |
2022 |
43 |
In silico study of inhibitory capacity of sacubitril/valsartan toward neprilysin and angiotensin receptor.
62
|
Jovanovic JD...Markovic Z
|
36321085 |
2022 |
44 |
Multitargeted Molecular Docking and Dynamic Simulation Studies of Bioactive Compounds from Rosmarinus officinalis against Alzheimer's Disease.
62
|
Mirza FJ...Ali Shah SA
|
36364071 |
2022 |
45 |
Modification and application of highly active alkaline pectin lyase.
62
|
Li PW...Wang JQ
|
36210372 |
2022 |
46 |
Virtual screening and molecular dynamics simulation study of abyssomicins as potential inhibitors of COVID-19 virus main protease and spike protein.
62
|
Al-Wahaibi LH...Abdel-Mageed WM
|
36300522 |
2022 |
47 |
Characterization of Synovial Fluid Components: Albumin-Chondroitin Sulfate Interactions Seen through Molecular Dynamics.
62
|
Kruszewska N...Slomion M
|
36234275 |
2022 |
48 |
Screening, Docking, and Molecular Dynamics Study of Natural Compounds as an Anti-HER2 for the Management of Breast Cancer.
62
|
Sohrab SS...Kamal MA
|
36362883 |
2022 |
49 |
In silico, in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative.
62
|
Elkaeed EB...Eissa IH
|
36184591 |
2022 |
50 |
Molecular modeling, molecular dynamics simulation, and essential dynamics analysis of grancalcin: An upregulated biomarker in experimental autoimmune encephalomyelitis mice.
62
|
Paul SK...Hasan M
|
36340004 |
2022 |