Works in Journal of Biomolecular Structure & Dynamics, 2024, Vol 42, Issue 4

Results: 39

Probing binding mode between sodium acid pyrophosphate and albumin: multi-spectroscopic and molecular docking analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1725, doi. 10.1080/07391102.2023.2272197

By:

Azimirad, Maryam;
Zaheri, Mohsen;
Javaheri-Ghezeldizaj, Fatemeh;
Yekta, Reza;
Ezzati Nazhad Dolatabadi, Jafar

Publication type:

Article

Structural and functional characterization of 6-phosphogluconate dehydrogenase in Plasmodium falciparum (3D7) and identification of its potent inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2058, doi. 10.1080/07391102.2023.2248271

By:

Karthika, Alagesan;
Hemavathy, Nagarajan;
Amala, Mathimaran;
Rajamanikandan, Sundaraj;
Veerapandian, Malaisamy;
Prabhu, Dhamodharan;
Vetrivel, Umashankar;
Jung Chen, Chun;
Jeyaraj Pandian, Chitra;
Jeyakanthan, Jeyaraman

Publication type:

Article

Molecular dynamics study of stigmasterol and beta-sitosterol of Morinda citrifolia L. towards α-amylase and α-glucosidase.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1952, doi. 10.1080/07391102.2023.2243519

By:

Lolok, Nikeherpianti;
Sumiwi, Sri Adi;
Ramadhan, Dwi Syah Fitra;
Levita, Jutti;
Sahidin, I.

Publication type:

Article

Understanding the structural basis of the binding specificity of c-di-AMP to M. smegmatis RecA using computational biology approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2043, doi. 10.1080/07391102.2023.2227709

By:

Burra, V. L. S. Prasad;
Sahoo, Partha Sarathi;
Dhankhar, Amit;
Jhajj, Jatinder;
Kasamuthu, Prasanna Sudharson;
K, S. S. V. Kiran;
Macha, Samuel Krupa Rakshan

Publication type:

Article

Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone (E)-1-(4-aminophenyl)-3-(4-nitrophenyl)prop-2-en-1-one in strains of Staphylococcus aureus carrying NorA and MepA efflux pumps

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1670, doi. 10.1080/07391102.2023.2213777

By:

Souza, Mikael Amaro de;
Rodrigues, Leilane Gomes;
Rocha, Janaina Esmeraldo;
de Freitas, Thiago Sampaio;
Bandeira, Paulo Nogueira;
Marinho, Márcia Machado;
Nunes da Rocha, Matheus;
Marinho, Emmanuel Silva;
Honorato Barreto, Antonio Cesar;
Coutinho, Henrique Douglas Melo;
Silva, Lorena Mara Alexandre;
Julião, Murilo Sergio da Silva;
Marques Canuto, Kirley;
Marques da Fonseca, Aluísio;
Teixeira, Alexandre Magno Rodrigues;
dos Santos, Hélcio Silva

Publication type:

Article

Structural basis for the mechanism of interaction of SARS-CoV-2 B.1.640.2 variant RBD with the host receptors hACE2 and GRP78.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2034, doi. 10.1080/07391102.2023.2220053

By:

Shafiq, Athar;
Khalid, Ujala;
Abdur Rehman, Umar;
Abdullah Almuqri, Eman;
Muddassir, Maria;
Ahmad, Sajjad;
Khan, Muhammad Idrees;
Khan, Abbas;
Wei, Dong-Qing

Publication type:

Article

Decoupling the dynamic mechanism revealed by FGFR2 mutation-induced population shift.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1940, doi. 10.1080/07391102.2023.2217924

By:

Zhang, Yuxiang;
Yin, Xiao-Lan;
Ji, Mingfei;
Chen, Yi;
Chai, Zongtao

Publication type:

Article

Computed interactions of berenil with restricted foldamers of c-MYC DNA G-quadruplexes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2162, doi. 10.1080/07391102.2023.2217913

By:

Bowleg, Jerrano L.;
Mikek, Clinton G.;
Gwaltney, Steven R.

Publication type:

Article

Bioassay-guided identification of antithrombotic compounds from Cnidoscolus aconitifolius (Mill.) I. M. Jhonst.: molecular docking, bioavailability, and toxicity prediction.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1692, doi. 10.1080/07391102.2023.2214214

By:

Quintal Martínez, Juan Pablo;
Quintal Ortiz, Irma Guadalupe;
Alonso Salomón, Ligia Gabriela;
García-Sosa, Karlina;
Peña Rodríguez, Luis Manuel;
Guerrero Analco, José Antonio;
Monribot Villanueva, Juan Luis;
Vidal Limón, Abraham Marcelino;
Segura Campos, Maira Rubi

Publication type:

Article

Investigation of Zika virus methyl transferase inhibitors using steered molecular dynamics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1711, doi. 10.1080/07391102.2023.2224882

By:

Rabaan, Ali A.;
AlShehail, Bashayer M.;
Halwani, Muhammad A.;
Alshengeti, Amer;
Najim, Mustafa A.;
Garout, Mohammed;
Bajunaid, Huda A.;
Alshamrani, Saleh A.;
Al Fares, Mona A.;
Alissa, Mohammed;
Alwashmi, Ameen S. S.

Publication type:

Article

Oplodiol and nitidine as potential inhibitors of Plasmodium falciparum dihydrofolate reductase: insights from a computational study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1655, doi. 10.1080/07391102.2023.2212815

By:

Akakpo, Loretta;
Gasu, Edward Ntim;
Mensah, Jehoshaphat Oppong;
Borquaye, Lawrence Sheringham

Publication type:

Article

A density functional theory study on the adsorption of Mercaptopurine anti-cancer drug and Cu/Zn-doped boron nitride nanocages as a drug delivery.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1647, doi. 10.1080/07391102.2023.2212788

By:

Madadi Mahani, Nosrat;
Mostaghni, Fatemeh;
Shafiekhani, Homa

Publication type:

Article

Intercalation of anticancer drug Palbociclib with calf-thymus DNA: new insights from molecular spectroscopic, molecular dynamic simulations and cleavage studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1932, doi. 10.1080/07391102.2023.2212787

By:

Durga Priyadharshini, R.;
Jeyashree, R.;
Preethi, R.;
Vennila, K. N.;
Elango, Kuppanagounder P.

Publication type:

Article

In-silico molecular modelling studies of some camphor imine based compounds as anti-influenza A (H1N1) pdm09 virus agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2013, doi. 10.1080/07391102.2023.2209654

By:

Abdullahi, Mustapha;
Uzairu, Adamu;
Shallangwa, Gideon Adamu;
Mamza, Paul Andrew;
Ibrahim, Muhammad Tukur;
Chandra, Anshuman;
Goel, Vijay Kumar

Publication type:

Article

Chemical library design, QSAR modeling and molecular dynamics simulations of naturally occurring coumarins as dual inhibitors of MAO-B and AChE.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1629, doi. 10.1080/07391102.2023.2209650

By:

Boulaamane, Yassir;
Kandpal, Pallavi;
Chandra, Anshuman;
Britel, Mohammed Reda;
Maurady, Amal

Publication type:

Article

In silico analysis to identify potential antitubercular molecules in Morus alba through virtual screening and molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1924, doi. 10.1080/07391102.2023.2209648

By:

Khan, Mahvish;
Khan, Saif;
Alshammary, Freah L.;
Zaidi, Sama;
Singh, Vineeta;
Ahmad, Iqrar;
Patel, Harun;
Gupta, Vijai Kumar;
Haque, Shafiul

Publication type:

Article

Computational investigation of Moringa oleifera phytochemicals targeting EGFR: molecular docking, molecular dynamics simulation and density functional theory studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1901, doi. 10.1080/07391102.2023.2206288

By:

Yousaf, Muhammad Abrar;
Anwer, Sadia Anjum;
Basheera, Shefin;
Sivanandan, Sreekumar

Publication type:

Article

Integrated molecular and quantum mechanical approach to identify novel potent natural bioactive compound against 2′-O-methyltransferase (nsp16) of SARS-CoV-2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1999, doi. 10.1080/07391102.2023.2206287

By:

Thomas, Jobin;
Kumar, Sanjit;
Satija, Jitendra

Publication type:

Article

Potential inhibitors of RPS6KB2 and NRF2 in head and neck squamous cell carcinoma.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1875, doi. 10.1080/07391102.2023.2205946

By:

Madhukar, Geet;
Subbarao, Naidu

Publication type:

Article

Effectiveness of estrogen and its derivatives over dexamethasone in the treatment of COVID-19.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1858, doi. 10.1080/07391102.2023.2205944

By:

Parveen, Darakhshan;
Das, Anwesha;
Amin, Shaista;
Alam, M. Mumtaz;
Akhter, Mymoona;
Ahmed Khan, Mohammad;
Ali, Ruhi;
Anwer, Tarique;
Sheikh, Khursheed A.;
Azam, Faizul;
Shaquiquzzaman, M.

Publication type:

Article

Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation for identification of potential ERK inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2153, doi. 10.1080/07391102.2023.2204495

By:

Tian, Yafeng;
Zhang, Mi;
Heng, Panpan;
Hou, Hua;
Wang, Baoshan

Publication type:

Article

Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1846, doi. 10.1080/07391102.2023.2204380

By:

Khan, Afsha;
Bealy, Mohamed Ahmed;
Alharbi, Bandar;
Khan, Shama;
Alharethi, Salem Hussain;
Al-Soud, Waleed Abu;
Mohammad, Taj;
Hassan, Md. Imtaiyaz;
Alshammari, Nawaf;
Ahmed Al-Keridis, Lamya

Publication type:

Article

Synthesis, spectral characterisation, biocidal investigation, in-silico and molecular docking studies of 4-[(2-chloro-4-methylphenyl)carbamoyl]butanoic acid derived triorganotin(IV) compounds.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1826, doi. 10.1080/07391102.2023.2204160

By:

Hanifa, Bibi;
Bibi, Naila;
Sirajuddin, Muhammad;
Tiekink, Edward R. T.;
Kubicki, Maciej;
Khan, Ishaq;
Bari, Ahmed;
Wadood, Abdul;
Shams, Sulaiman

Publication type:

Article

Identification of terpenoids as dihydropteroate synthase and dihydrofolate reductase inhibitors through structure-based virtual screening and molecular dynamic simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1966, doi. 10.1080/07391102.2023.2203249

By:

Saini, Abhishek;
Kumar, Amit;
Jangid, Kailash;
Kumar, Vinod;
Jaitak, Vikas

Publication type:

Article

iDPPIV-SI: identifying dipeptidyl peptidase IV inhibitory peptides by using multiple sequence information.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2144, doi. 10.1080/07391102.2023.2203257

By:

Zou, Hongliang

Publication type:

Article

Molecular interactions and binding dynamics of Alpelisib with serum albumins: insights from multi-spectroscopic techniques and molecular docking.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2127, doi. 10.1080/07391102.2023.2203256

By:

Jalan, Ankita;
Moyon, N. Shaemningwar

Publication type:

Article

Bioisosteric modification of Linezolid identified the potential M. tuberculosis protein synthesis inhibitors to overcome the myelosuppression and serotonergic toxicity associated with Linezolid in the treatment of the multi-drug resistance tuberculosis (MDR-TB)

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2111, doi. 10.1080/07391102.2023.2203254

By:

Girase, Rukaiyya;
Ahmad, Iqrar;
Patel, Harun

Publication type:

Article

In silico designing a novel TLR4-mediating multiepitope vaccine against monkeypox via advanced immunoinformatics and bioinformatics approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2094, doi. 10.1080/07391102.2023.2203253

By:

Lahimchi, Mohammad Reza;
Madanchi, Hamid;
Ahmadi, Khadijeh;
Shahbazi, Behzad;
Yousefi, Bahman

Publication type:

Article

Synthesis, characterization, X-ray, α-glucosidase inhibition and molecular docking study of new triazolic systems based on 1,5-benzodiazepine via 1,3-dipolar cycloaddition reactions.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1985, doi. 10.1080/07391102.2023.2203263

By:

Ait Lahcen, Marouane;
Adardour, Mohamed;
Mortada, Salma;
Oubahmane, Mehdi;
Hmaimou, Samir;
Loughzail, Mohamed;
Hdoufane, Ismail;
Lahmidi, Sanae;
Faouzi, My El Abbes;
Cherqaoui, Driss;
Mague, Joel T.;
Baouid, Abdesselam

Publication type:

Article

Molecular mechanisms of Chengshi Beixie Fenqing Decoction based on network pharmacology: pivotal roles of relaxin signaling pathway and its associated target proteins against Benign prostatic hyperplasia.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2075, doi. 10.1080/07391102.2023.2203237

By:

Yan, Bing-Hui;
Xu, Qi-Xuan;
Ge, Xiao;
Gao, Ming-Tong;
Li, Yun;
Guo, Liang;
Hu, Po;
Pan, Yang

Publication type:

Article

Uncovering allostery and regulation in SORCIN through molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1812, doi. 10.1080/07391102.2023.2202772

By:

Saravanan, Vinnarasi;
Ahammed, Ijas;
Bhattacharya, Akash;
Bhattacharya, Swati

Publication type:

Article

Preparation and evaluation in vitro release of sodium alginate/chitosan polyelectrolyte microparticles containing rifampicin and theoretical study using DFT methods.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1795, doi. 10.1080/07391102.2023.2202279

By:

Hussein Al-Assady, Nadia A.;
Badran, Hussain A.;
Kamil, Sarah A.;
Abo-Alhal, Ryadh Ch.

Publication type:

Article

Network pharmacology-integrated molecular docking analysis of phytocompounds of Caesalpinia pulcherrima (peacock flower) as potential anti-metastatic agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1778, doi. 10.1080/07391102.2023.2202273

By:

Hao Dong, Tan;
Yau Wen Ning, Ashlyn;
Yin Quan, Tang

Publication type:

Article

Targeting the Pseudomonas aeruginosa quorum sensing system to inhibit virulence factors and eradicate biofilm formation using AHL-analogue phytochemicals.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1956, doi. 10.1080/07391102.2023.2202270

By:

Shastry, Rajesh P.;
Abhinand, Chandran S.

Publication type:

Article

(2-Cyclohexyl-1-methylpropyl) cyclohexane isolated from garlic extract exhibits antidepressant-like activity: extraction, docking, drug-like properties, molecular dynamics simulations and MM/GBSA studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1765, doi. 10.1080/07391102.2023.2202250

By:

Kumari, Priyanka;
Sharma, Bechan;
Som, Anup

Publication type:

Article

Novel pyrimidines as COX-2 selective inhibitors: synthesis, DFT analysis, molecular docking and dynamic simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1751, doi. 10.1080/07391102.2023.2202248

By:

Mathada, Basavarajaiah Suliphuldevara;
Basha, N. Jeelan;
Javeed, Mohammad;
Karunakar, Prashantha;
Venkatesulu, Adavala;
Erappa, Krishnakanth;
Varsha, A.

Publication type:

Article

In-silico guided design, screening, and molecular dynamic simulation studies for the identification of potential SARS-CoV-2 main protease inhibitors for the targeted treatment of COVID-19.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1733, doi. 10.1080/07391102.2023.2202247

By:

Gutti, Gopichand;
He, Yiran;
Coldren, William H.;
Lalisse, Remy F.;
Border, Sarah E.;
Hadad, Christopher M.;
McElroy, Craig A.;
Ekici, Özlem Doğan

Publication type:

Article

Elucidation of bezlotoxumab binding specificity to toxin B in Clostridioides difficile.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 1617, doi. 10.1080/07391102.2023.2201360

By:

Karnchanapandh, Kun;
Hanpaibool, Chonnikan;
Sanachai, Kamonpan;
Rungrotmongkol, Thanyada

Publication type:

Article

Structural and functional insight into a new emerging target IP<sub>3</sub>R in cancer.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 4, p. 2170, doi. 10.1080/07391102.2023.2201332

By:

Ismatullah, Humaira;
Jabeen, Ishrat;
Kiani, Yusra Sajid

Publication type:

Article