Works in Journal of Biomolecular Structure & Dynamics, 2024, Vol 42, Issue 14

Results: 36

In silico screening-based discovery of benzamide derivatives as inhibitors of Rho-associated kinase-1 (ROCK1).

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7467, doi. 10.1080/07391102.2023.2253918

By:

Xu, Qi-Xuan;
Guo, Liang;
Li, Yuan;
Wang, Zhao-Wei;
Hu, Po;
Yang, Guang-Ming;
Pan, Yang

Publication type:

Article

Binding of Mammea A/AA (MA) to calf thymus DNA revealed by the ratiometric absorbance of MA in the UV-visible range molecular dynamic simulations and TD-DFT calculations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7233, doi. 10.1080/07391102.2023.2249983

By:

Mbenga Tjegbe, Mathieu Jules;
Ateba, Baruch Amana;
Daniel, Lissouck;
Azébazé, Anatole Guy Blaise;
Assongo Kenfack, Cyril

Publication type:

Article

An integrative computational approach for the identification of dual inhibitors of isocitrate dehydrogenase 1 and 2 from phytocompounds of Phyllantus amarus.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7272, doi. 10.1080/07391102.2023.2245494

By:

Bello, Ridwan Opeyemi;
Okunlola, Salihaat Toyin;
Kumar, Neeraj;
Victor, Omoboyede;
Jimoh, Tajudeen O.;
Abdulsalam, Zainab Naeem;
Kehinde, Idayat Oyinkansola;
Umar, Haruna Isiyaku

Publication type:

Article

Multi-spectroscopic, thermodynamic and molecular simulation studies on binding of pyrroloquinoline quinone with DNA: coexistence of intercalation and groove binding modes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7457, doi. 10.1080/07391102.2023.2245477

By:

Durga Priyadharshini, R.;
Ravi, Jayashree;
Ragunathan, Preethi;
Vennila, K. N.;
Elango, Kuppanagounder P.

Publication type:

Article

Cefmetazole sodium as an allosteric effector that regulates the oxygen supply efficiency of adult hemoglobin.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7442, doi. 10.1080/07391102.2023.2245043

By:

Shu, Peilin;
You, Guoxing;
Li, Weidan;
Chen, Yuzhi;
Chu, Zongtang;
Qin, Dong;
Wang, Ying;
Zhou, Hong;
Zhao, Lian

Publication type:

Article

Halogen substituted aurones as potential apoptotic agents: synthesis, anticancer evaluation, molecular docking, ADMET and DFT study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7610, doi. 10.1080/07391102.2023.2240897

By:

Nabi, Syed Ayaz;
Ramzan, Farhat;
Lone, Mehak Saba;
Nainwal, Lalit Mohan;
Hamid, Aabid;
Batool, Faiqah;
Husain, Mohammad;
Samim, Mohammed;
Shafi, Syed;
Sharma, Kalicharan;
Bano, Sameena;
Javed, Kalim

Publication type:

Article

A reverse docking approach to explore the anticancer potency of natural compounds by interfering metastasis and angiogenesis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7174, doi. 10.1080/07391102.2023.2240895

By:

Prome, Anindita Ash;
Robin, Tanjin Barketullah;
Ahmed, Nadim;
Rani, Nurul Amin;
Ahmad, Iqrar;
Patel, Harun;
Bappy, Md. Nazmul Islam;
Zinnah, Kazi Md. Ali

Publication type:

Article

Structural analysis of human ATE1 isoforms and their interactions with Arg-tRNA<sub>Arg</sub>.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7554, doi. 10.1080/07391102.2023.2240449

By:

Naga, Rahul;
Poddar, Sayan;
Bhattacharjee, Arghyadeep;
Kar, Parimal;
Bose, Avishek;
Mattaparthi, Venkata Satish Kumar;
Mukherjee, Oindrilla;
Saha, Sougata

Publication type:

Article

Structure-based drug designing against Leishmania donovani using docking and molecular dynamics simulation studies: exploring glutathione synthetase as a drug target.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7628, doi. 10.1080/07391102.2023.2240429

By:

Sarma, Manash;
Borkotoky, Subhomoi;
Dubey, Vikash Kumar

Publication type:

Article

Insights into dynamic changes in ADC-7 and P99 cephalosporinases using small angle x-ray scattering (SAXS).

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7541, doi. 10.1080/07391102.2023.2240427

By:

Kumar, Ish;
Sagar, Amin;
Dhiman, Kanika;
Bethel, Christopher R.;
Hujer, Andrea M.;
Carifi, Justin;
Ashish;
Bonomo, Robert A.

Publication type:

Article

Structural and dynamic properties of urinary human serum albumin fragments: a molecular dynamics study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7532, doi. 10.1080/07391102.2023.2240426

By:

Archapraditkul, Chanya;
Janon, Kanokwan;
Japrung, Deanpen;
Pongprayoon, Prapasiri

Publication type:

Article

In silico study on antidiabetic and antioxidant activity of bioactive compounds in Ficus carica L.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7515, doi. 10.1080/07391102.2023.2240425

By:

Raman, Anirudh Pratap Singh;
Pongpaiboon, Siwat;
Bhatia, Rohit;
Lal Dabodhia, Kawar;
Kumar, Ajay;
Kumar, Durgesh;
Jain, Pallavi;
Sagar, Mansi;
Singh, Prashant;
Kumari, Kamlesh

Publication type:

Article

Reconstruction of the unbinding pathways of new inhibitors of the SARS-CoV-2 papain-like protease using molecular dynamics simulation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7501, doi. 10.1080/07391102.2023.2240424

By:

Rahebi, Pouya;
Aryapour, Hassan

Publication type:

Article

A computational perspective towards the identification of promising lead molecules against 6-hydroxy-methyl dihydropterin pyrophosphokinase (HPPK) from Acinetobacter baumannii.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7432, doi. 10.1080/07391102.2023.2240423

By:

Bhati, Saurabh Kumar;
Jain, Monika;
Muthukumaran, Jayaraman;
Singh, Amit Kumar

Publication type:

Article

Mechanistic insights into the allosteric inactivation mechanism of ZAP-70 induced by the hot spot W165C mutation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7600, doi. 10.1080/07391102.2023.2240421

By:

Hu, Ming-Tai;
Ma, Wen-Cong;
Wang, Jing-Han;
Jiang, Xiao-Qing;
Yang, Da-Qing;
Ao, Jian-Yang

Publication type:

Article

Binding characteristics and conformational changes in alpha-2-macroglobulin by the dietary flavanone naringenin: biophysical and computational approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7485, doi. 10.1080/07391102.2023.2240420

By:

Ansari, Sana;
Zia, Mohammad Khalid;
Ahsan, Haseeb;
Hashmi, Md. Amiruddin;
Khan, Fahim H.

Publication type:

Article

Engineering salt-tolerant Cas12f1 variants for gene-editing applications.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7421, doi. 10.1080/07391102.2023.2240418

By:

Daskalakis, Vangelis;
Papapetros, Spyridon

Publication type:

Article

A network pharmacology approach to elucidate the anti-inflammatory effects of ellagic acid.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7409, doi. 10.1080/07391102.2023.2240417

By:

Hoang, Skyler H.;
Dao, Hue;
Lam, Emerson My

Publication type:

Article

Structure-based virtual screening approach reveals natural multi-target compounds for the development of antimalarial drugs to combat drug resistance.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7384, doi. 10.1080/07391102.2023.2240415

By:

Naik, Biswajit;
Gupta, Nidhi;
Godara, Priya;
Srivastava, Varshita;
Kumar, Prateek;
Giri, Rajanish;
Prajapati, Vijay Kumar;
Pandey, Kailash C.;
Prusty, Dhaneswar

Publication type:

Article

Identification of novel nuclear pore complex associated proteins in esophageal carcinoma by an integrated bioinformatics analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7221, doi. 10.1080/07391102.2023.2240414

By:

Mohamadynejad, Parisa;
Moghanibashi, Mehdi;
Bagheri, Kambiz

Publication type:

Article

High-throughput virtual screening of phenylpyrimidine derivatives as selective JAK3 antagonists using computational methods.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7574, doi. 10.1080/07391102.2023.2240413

By:

Faris, Abdelmoujoud;
Ibrahim, Ibrahim M.;
Hadni, Hanine;
Elhallaoui, Menana

Publication type:

Article

Molecular docking and biological activities of Ni(II), Cu(II) and Co(II) complexes with a new potentially hexadentate polyamine ligand; X-ray crystal structure of the Cu(II) complex.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7370, doi. 10.1080/07391102.2023.2240412

By:

Keypour, Hassan;
Fatemikia, Hojatollah;
Karamian, Roya;
Rezaei, Mohammad Taher;
Ghasemian Sorboni, Shokufeh;
William Gable, Robert

Publication type:

Article

A comprehensive identification of potential molecular targets and small drugs candidate for melanoma cancer using bioinformatics and network-based screening approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7349, doi. 10.1080/07391102.2023.2240409

By:

Khan, Dhrubo Ahmed;
Adhikary, Tonmoy;
Sultana, Mst. Tania;
Toukir, Imran Ahamed

Publication type:

Article

AndroPred: an artificial intelligence-based model for predicting androgen receptor inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7340, doi. 10.1080/07391102.2023.2239935

By:

Gagare, Rohit;
Sharma, Anju;
Garg, Prabha

Publication type:

Article

Computational analysis of spike protein of SARS-CoV-2 (Omicron variant) for development of peptide-based therapeutics and diagnostics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7321, doi. 10.1080/07391102.2023.2239932

By:

Pritam, Manisha;
Dutta, Somenath;
Medicherla, Krishna Mohan;
Kumar, Rajnish;
Singh, Satarudra Prakash

Publication type:

Article

Comprehensive views toward the biomolecular recognition of an anticancer drug, leflunomide with human serum albumin.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7257, doi. 10.1080/07391102.2023.2239931

By:

Kabir, Md. Zahirul;
Tayyab, Hafsa;
Erkmen, Cem;
Mohamad, Saharuddin B.;
Uslu, Bengi

Publication type:

Article

Design, synthesis, evaluation of biological activities and molecular docking and dynamic studies of novel acetazolamide analog compounds.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7243, doi. 10.1080/07391102.2023.2239930

By:

Osmaniye, Derya;
Yuva, Onur;
Sağlık, Begüm Nurpelin;
Levent, Serkan;
Ozkay, Yusuf;
Kaplancıklı, Zafer Asım

Publication type:

Article

pyGROMODS: a Python package for the generation of input files for molecular dynamic simulation with GROMACS.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7207, doi. 10.1080/07391102.2023.2239929

By:

Daniyan, Michael Oluwatoyin

Publication type:

Article

Ternary model structural complex of C5a, C5aR2, and β-arrestin1.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7190, doi. 10.1080/07391102.2023.2239927

By:

Gupta, Pulkit Kr.;
Das, Aurosikha;
Singh, Aditi;
Rana, Soumendra

Publication type:

Article

Employing comparative QSAR techniques for the recognition of dibenzofuran and dibenzothiophene derivatives toward MMP-12 inhibition.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7304, doi. 10.1080/07391102.2023.2239923

By:

Tamang, Jigme Sangay Dorjay;
Banerjee, Suvankar;
Baidya, Sandip Kumar;
Ghosh, Balaram;
Adhikari, Nilanjan;
Jha, Tarun

Publication type:

Article

Thermodynamics of modulation of interaction of α-helix inducer 2, 2, 2-trifluoroethanol with lysozyme in presence of cationic, anionic and non-ionic surfactants.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7289, doi. 10.1080/07391102.2023.2239922

By:

Arya, Anju;
Jain, Anu;
Kishore, Nand

Publication type:

Article

Exploring the chemical space for potential inhibitors against cell surface binding protein of Mpox virus using molecular fingerprint based screening approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7160, doi. 10.1080/07391102.2023.2238087

By:

Chaudhuri, Dwaipayan;
Majumder, Satyabrata;
Datta, Joyeeta;
Giri, Kalyan

Publication type:

Article

Construction of a HIV-1 subtype C 3D model using homology modeling and in-silico docking, molecular dynamics simulation, and MM-GBSA calculation of second-generation HIV-1 maturation inhibitor(s).

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7150, doi. 10.1080/07391102.2023.2238079

By:

K C, Yuvraj;
Pal, Sapna;
Nitz, T. J.;
Wild, Carl;
Gaur, Ritu

Publication type:

Article

In silico exploration of promising heterocyclic molecules against both acetylcholinesterase and butyrylcholinesterase enzymes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7128, doi. 10.1080/07391102.2023.2238068

By:

Nguyen, Hai Duc;
Kim, Min-Sun

Publication type:

Article

Investigation of bio-active Amaryllidaceae alkaloidal small molecules as putative SARS-CoV-2 main protease and host TMPRSS2 inhibitors: interpretation by in-silico simulation study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7107, doi. 10.1080/07391102.2023.2238065

By:

Bhowmick, Shovonlal;
Mistri, Tapan Kumar;
Khan, Mohammad Rizwan;
Patil, Pritee Chunarkar;
Busquets, Rosa;
Ashif Ikbal, Abu Md;
Choudhury, Ankita;
Roy, Dilip Kumar;
Palit, Partha;
Saha, Achintya

Publication type:

Article

Discovery of novel and highly potential inhibitors of glycogen synthase kinase 3-beta (GSK-3β) through structure-based pharmacophore modeling, virtual computational screening, docking and in silico ADMET analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 14, p. 7091, doi. 10.1080/07391102.2023.2238062

By:

Benghanem, Soumia;
Mesli, Fouzia;
Fatima Zohra, Hadjadj Aoul;
Nacereddine, Chaida;
Hadjer, Chenaffa;
Abdellatif, Merzoug

Publication type:

Article