Works in Journal of Biomolecular Structure & Dynamics, 2025, Vol 43, Issue 4

Results: 35

Organotin(IV) derivatives of 4-chloro-2-methylphenoxyacetic acid: synthesis, spectral characterization, X-ray structures, anticancer, enzyme inhibition, antileishmanial, antimicrobial and antioxidant activities.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2171, doi. 10.1080/07391102.2024.2438362

By:

Rahim, Shahnaz;
Sadiq, Abdul;
Javed, Aneela;
Muhammad, Niaz;
Shaik, Mohammed Rafi;
Assal, Mohamed E.;
Kubicki, Maciej;
Ayub, Khurshid;
Fatima, Nighat;
Haider, Ali;
Habib, Sabahat;
Sarfaraz, Sehrish;
Ali, Saqib

Publication type:

Article

Discussion on the mechanism of Lingguizhugan Decoction in treating hypertension based on network pharmacology and molecular simulation technology.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2159, doi. 10.1080/07391102.2023.2294172

By:

Dong, Qi;
Huang, Yu-Jiao;
Tao, Zhi-Yu;
Huang, Han-Yue;
Luo, Lin-Hui;
Zhang, Ying-Qing

Publication type:

Article

Design, spectral characterization, quantum chemical investigation, biological activity of nano-sized transition metal complexes of tridentate 3-mercapto-4H-1,2,4-triazol-4-yl-aminomethylphenol Schiff base ligand.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2138, doi. 10.1080/07391102.2023.2294171

By:

Alamier, Waleed M.;
Alaghaz, Abdel-Nasser M. A.

Publication type:

Article

New nicotinamide derivatives as potential anticancer agents targeting VEGFR-2: design, synthesis, in vitro, and in silico studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2120, doi. 10.1080/07391102.2023.2294170

By:

Yousef, Reda G.;
Eissa, Ibrahim H.;
Elkady, Hazem;
Eldehna, Wagdy M.;
Mehany, Ahmed B. M.;
Nabeeh, Ahmed;
Ibrahim, Ibrahim M.;
Elwan, Alaa;
El-Zahabi, Mohamed Ayman

Publication type:

Article

Identifying multi-target drugs for prostate cancer using machine learning-assisted transcriptomic analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2109, doi. 10.1080/07391102.2023.2294168

By:

Chang, Yibin;
Zhou, Hongmei;
Ren, Yuxiang;
Zhang, Jiaqi;
Sun, Lei;
Du, Minghui;
Zhao, Jian;
Chu, Huiying;
Zhao, Yongshan

Publication type:

Article

Integrating network pharmacology, molecular docking and simulation approaches with machine learning reveals the multi-target pharmacological mechanism of Berberis integerrima against diabetic nephropathy.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2092, doi. 10.1080/07391102.2023.2294165

By:

Zhang, Xueqin;
Chao, Peng;
Zhang, Lei;
Lu, Jinyu;
Yang, Aiping;
Jiang, Hong;
Lu, Chen

Publication type:

Article

Computational analysis of potential drug-like compounds from Solanum torvum - A promising phytotherapeutics approach for the treatment of diabetes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2073, doi. 10.1080/07391102.2023.2293279

By:

Choudhury, Abbas Alam;
V., Devi Rajeswari

Publication type:

Article

Exploring binding mechanisms of omicron spike protein with dolutegravir and etravirine by molecular dynamics simulation, principal component analysis, and free binding energy calculations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2059, doi. 10.1080/07391102.2023.2293278

By:

Elseginy, Samia A.

Publication type:

Article

Molecular insights into anti-Protozoal action of natural compounds against Cryptosporidium parvum: a molecular simulation study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2042, doi. 10.1080/07391102.2023.2293277

By:

Raish, Mohammad;
Ahmad, Ajaz;
Khan, Shahnawaz;
Kalam, Mohd Abul

Publication type:

Article

Virtual screening and identification of promising therapeutic compounds against drug-resistant Mycobacterium tuberculosis β-ketoacyl-acyl carrier protein synthase I (KasA).

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2029, doi. 10.1080/07391102.2023.2293276

By:

Andrianov, Alexander M.;
Furs, Konstantin V.;
Gonchar, Anna V.;
Skrahina, Alena M.;
Wang, Yixin;
Lyu, Liang-Dong;
Tuzikov, Alexander V.

Publication type:

Article

High-throughput virtual screening, pharmacophore modelling and antagonist effects of small molecule inhibitors against cytotoxin-induced cytotoxicity.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2014, doi. 10.1080/07391102.2023.2293275

By:

Lim, En Qi;
Ahemad, Nafees;
Yap, Michelle Khai Khun

Publication type:

Article

Acetyl barlerin from Barleria trispinosa induces chemopreventive NQO1 and attenuates LPS-induced inflammation: in vitro and molecular dynamic studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 2002, doi. 10.1080/07391102.2023.2293272

By:

Assiry, Hamza M.;
Hamed, Ahmed R.;
Mohamed, Gamal A.;
Ibrahim, Sabrin R. M.;
Koshak, Abdulrahman E.;
Malebari, Azizah M.;
Fadil, Sana A.;
Abdallah, Hossam M.

Publication type:

Article

Elemental evaluation, nutritional analysis, GC-MS analysis and ameliorative effects of Artocarpus communis J.R.Forst. & G.Forst. seeds' phytoconstituents on metabolic syndrome via in silico approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1981, doi. 10.1080/07391102.2023.2293271

By:

Ogunlakin, Akingbolabo Daniel;
Ojo, Oluwafemi Adeleke;
Gyebi, Gideon Ampoma;
Akinwumi, Idayat Adeola;
Adebodun, Great Oluwamayokun;
Ayokunle, Damilare Iyinkristi;
Ambali, Owoola Azeezat;
Ayeni, Peluola Olujide;
Awosola, Oyindamola Esther;
Babatunde, Dare Ezekiel;
Akintunde, Emmanuel Adewuni;
Ajayi-Odoko, Omolola Adenike;
Dahunsi, Olatunde Samuel;
Sonibare, Mubo Adeola

Publication type:

Article

Integrated spectroscopic and MD simulation approach to decipher the effect of pH on the structure function of Staphylococcus aureus thymidine kinase.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1969, doi. 10.1080/07391102.2023.2293270

By:

Ashraf, Anam;
Ahmad, Mohammad;
Mariadasse, Richard;
Khan, Monis Ali;
Noor, Saba;
Islam, Asimul;
Hassan, Md. Imtaiyaz

Publication type:

Article

Computational drug discovery of an inhibitor of APOBEC3B as a treatment for epithelial cancers.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1955, doi. 10.1080/07391102.2023.2293269

By:

Caputa, Dominic A.;
Blankenship, Quin P.;
Smith, Zachary D.;
Huebner, Molly M.;
Vetter, Zoe A.;
Parks, Richard W.;
Armendariz Lobera, Saul;
Leddin, Emmett M.;
Taylor, Cooper A.;
Parish, Carol A.;
Miller III, Bill R.

Publication type:

Article

Decoding the therapeutic landscape of alpha-linolenic acid: a network pharmacology and bioinformatics investigation against cancer-related epigenetic modifiers.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1929, doi. 10.1080/07391102.2023.2293267

By:

Ulhe, Amrita;
Sharma, Nidhi;
Mahajan, Akanksha;
Patil, Rajesh;
Hegde, Mahabaleshwar;
Bhalerao, Supriya;
Mali, Aniket

Publication type:

Article

Whole proteome analysis of MDR Klebsiella pneumoniae to identify mRNA and multiple epitope based vaccine targets against emerging nosocomial and lungs associated infections.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1915, doi. 10.1080/07391102.2023.2293266

By:

Naveed, Muhammad;
Jabeen, Khizra;
Aziz, Tariq;
Mughual, Muhammad Saad;
ul-Hassan, Jawad;
Sheraz, Mohsin;
Rehman, Hafiz Muzzammel;
Alharbi, Metab;
Albekairi, Thamer H.;
Alasmari, Abdullah F.

Publication type:

Article

Integrating machine learning and high throughput screening for the discovery of allosteric AKT1 inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1893, doi. 10.1080/07391102.2023.2293265

By:

Karunakaran, Keerthana;
Muniyan, Rajiniraja

Publication type:

Article

Identification and characterisation of a novel EhOrc1/Cdc6 from the human pathogen Entamoeba histolytica: an in silico approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1883, doi. 10.1080/07391102.2023.2293264

By:

Pal, Suchetana;
Dam, Somasri

Publication type:

Article

Molecular dynamics simulations and MM-GBSA reveal a novel small molecule against Flu A RNA-dependent RNA polymerase.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1869, doi. 10.1080/07391102.2023.2293263

By:

Samir, Ahmed;
Elshemey, Wael M.;
Elfiky, Abdo A.

Publication type:

Article

Queuine as a potential multi-target drug for alzheimer's disease: insights from protein dynamics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1847, doi. 10.1080/07391102.2023.2293262

By:

Girgin, Münteha;
Kantarci-Carsibasi, Nigar

Publication type:

Article

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1H-pyrazole chalcones.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1831, doi. 10.1080/07391102.2023.2293260

By:

Mustafa, Ghulam;
Sabir, Sabreena;
Sumrra, Sajjad Hussain;
Zafar, Wardha;
Arshad, Muhammad Nadeem;
Hassan, Abrar Ul;
Akhtar, Arusa;
Ashfaq, Muhammad;
Ashfaq, Maryam;
Mohamed Asiri, Abdullah

Publication type:

Article

Comprehensive mapping of mutations in TDP-43 and α-Synuclein that affect stability and binding.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1818, doi. 10.1080/07391102.2023.2293258

By:

Alamri, Sultan H.;
Haque, Shafiul;
Alghamdi, Badra S.;
Tayeb, Haythum O.;
Azhari, Shereen;
Farsi, Reem M.;
Elmokadem, Abear;
Alamri, Turki A.;
Harakeh, Steve;
Prakash, Amresh;
Kumar, Vijay

Publication type:

Article

Design and construction of novel pyridine-pyrimidine hybrids as selective COX-2 suppressors: anti-inflammatory potential, ulcerogenic profile, molecular modeling and ADME/Tox studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1804, doi. 10.1080/07391102.2023.2293257

By:

Shaker, Mohamed E.;
Goma, Hesham A. M.;
Alsalahat, Izzeddin;
Elkanzi, Nadia A. A.;
Azouz, Amany A.;
Abdel-Bakky, Mohamed Sadek;
Ghoneim, Mohammed M.;
Hazem, Sara H.;
El-Mesery, Mohamed E.;
Farouk, Amr;
Alzarea, Sami I.;
Alsahli, Tariq G.;
Alotaibi, Nasser Hadal;
Musa, Arafa;
Abdelgawad, Mohamed A.;
Bakr, Rania B.

Publication type:

Article

Design of a multi-epitope vaccine (vme-VAC/MST-1) against cholera and vibriosis based on reverse vaccinology and immunoinformatics approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1788, doi. 10.1080/07391102.2023.2293256

By:

Marques, Pedro Henrique;
Rodrigues, Thais Cristina Vilela;
Santos, Eduardo Horta;
Bleicher, Lucas;
Aburjaile, Flavia Figueira;
Martins, Flaviano S.;
Oliveira, Carlo Jose Freire;
Azevedo, Vasco;
Tiwari, Sandeep;
Soares, Siomar

Publication type:

Article

Synthesis, molecular modelling and pharmacological evaluation of novel indole-thiazolidinedione based hybrid analogues as potential pancreatic lipase inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1768, doi. 10.1080/07391102.2023.2293255

By:

George, Ginson;
Auti, Prashant S.;
Sengupta, Pracheta;
Yadav, Nisha;
Paul, Atish T.

Publication type:

Article

In silico approach reveals N-(5-phenoxythiophen-2-yl)-2-(arylthio)acetamides as promising selective SIRT2 inhibitors: the case of structural optimization of virtual screening-derived hits.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1756, doi. 10.1080/07391102.2023.2293252

By:

Gozelle, Mahmut;
Bakar-Ates, Filiz;
Massarotti, Alberto;
Ozkan, Erva;
Gunindi, Habibe Beyza;
Ozkan, Yesim;
Eren, Gokcen

Publication type:

Article

1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1723, doi. 10.1080/07391102.2023.2292796

By:

Mehandi, Rabiya;
Twala, Charmy;
Ahmedi, Saiema;
Fatima, Aysha;
ul Islam, Khursheed;
Rana, Manish;
Sultana, Razia;
Manzoor, Nikhat;
Javed, Saleem;
Mahfuzul Haque, Mohammad;
Iqbal, Jawed;
Rahisuddin;
Nishat, Nahid

Publication type:

Article

Uncovering the structural stability of Magnaporthe oryzae effectors: a secretome-wide in silico analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1701, doi. 10.1080/07391102.2023.2292795

By:

Chakraborty, Anwesha;
Hussain, Afzal;
Sabnam, Nazmiara

Publication type:

Article

Computational exploration of Zika virus RNA-dependent RNA polymerase inhibitors: a promising antiviral drug discovery approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1689, doi. 10.1080/07391102.2023.2292794

By:

Mishra, Prabhu Chandra;
Alanazi, Amer M.;
Panda, Siva Prasad;
Alam, Aftab;
Dubey, Amit;
Jha, Saurabh Kumar;
Kamal, Mohammad Amjad

Publication type:

Article

Strong and selective interactions of palmatine with G-rich sequences in TRF2 promoter; experimental and computational studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1674, doi. 10.1080/07391102.2023.2292793

By:

Fazelifar, Pegah;
Cucchiarini, Anne;
Khoshbin, Zahra;
Mergny, Jean-Louis;
Kazemi Noureini, Sakineh

Publication type:

Article

An estimation of physiochemical properties of bladder cancer drugs via degree-based chemical bonding topological descriptors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1665, doi. 10.1080/07391102.2023.2292792

By:

Khan, Abdul Rauf;
Awan, Nadeem Ul Hassan;
Tchier, Fairouz;
Alahmari, Saeed D.;
Khalel, Ashjan F.;
Hussain, Shahid

Publication type:

Article

Investigation of the mutated antimicrobial peptides to inhibit ACE2, TMPRSS2 and GRP78 receptors of SARS-CoV-2 and angiotensin II type 1 receptor (AT1R) as well as controlling COVID-19 disease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1641, doi. 10.1080/07391102.2023.2292307

By:

Abedi Dorcheh, Fatemeh;
Balmeh, Negar;
Hejazi, Seyed Hossein;
Allahyari Fard, Najaf

Publication type:

Article

Mimosa pudica Linn. extract improves aphrodisiac performance in diabetes-induced male Wister rats.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1621, doi. 10.1080/07391102.2023.2292302

By:

Palanichamy, Chandrasekar;
Nayak Ammunje, Damodar;
Pavadai, Parasuraman;
Ram Kumar Pandian, Sureshbabu;
Theivendren, Panneerselvam;
Kabilan, Shanmugampillai Jeyarajaguru;
Babkiewicz, Ewa;
Maszczyk, Piotr;
Kunjiappan, Selvaraj

Publication type:

Article

Identification of active compounds as novel dipeptidyl peptidase-4 inhibitors through machine learning and structure-based molecular docking simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2025, v. 43, n. 4, p. 1611, doi. 10.1080/07391102.2023.2292299

By:

Ali, Shahid;
Shaikh, Sibhghatulla;
Ahmad, Khurshid;
Choi, Inho

Publication type:

Article