Works matching IS 0739-1102 AND VI 42 AND IP 23 AND DT 2024

Results: 46

Virtual screening and invitro evaluation of cyclooxygenase inhibitors from Tinospora cordifolia using the machine learning tool.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13275, doi. 10.1080/07391102.2023.2275175

By:

Mathe, Amaze;
Mulpuru, Viswajit;
Katari, Sudheer Kumar;
Karlapudi, Abraham Peele;
T.C, Venkateswarulu

Publication type:

Article

Molecular docking and dynamic simulation studies of isoflavones inhibiting Lox-2 activity for reducing beany flavor in soybean seeds.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13334, doi. 10.1080/07391102.2023.2275179

By:

Patel, Ekta;
Kumar, Pawan;
Priyadarshini, Pragya;
Singla, Deepak;
Sandhu, Jagdeep Singh

Publication type:

Article

Lysozyme stability in various deep eutectic solvents using molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13325, doi. 10.1080/07391102.2023.2275178

By:

Hebbar, Akshatha;
Dey, Poulumi;
Vatti, Anoop Kishore

Publication type:

Article

Exploration of efficacy, cellular responses, and safety profile of novel 9-(3-Pyridyl) noscapine derivatives as promising anticancer candidates.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13312, doi. 10.1080/07391102.2023.2275177

By:

Dash, Shruti Gamya;
Kantevari, Srinivas;
Kumar Naik, Pradeep

Publication type:

Article

Exploring the potential of machine learning to design antidiabetic molecules: a comprehensive study with experimental validation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13290, doi. 10.1080/07391102.2023.2275176

By:

Devaraji, Vinod;
Sivaraman, Jayanthi

Publication type:

Article

Structure-based virtual screening, molecular simulation and free energy calculations of traditional Chinese medicine, ZINC database revealed potent inhibitors of estrogen-receptor α (ERα).

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13261, doi. 10.1080/07391102.2023.2275174

By:

Shahab, Muhammad;
Zulfat, Maryam;
Zheng, Guojun

Publication type:

Article

Molecular level investigation for identifying potential inhibitors against thymidylate kinase of monkeypox through in silico approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13247, doi. 10.1080/07391102.2023.2274982

By:

Koirala, Suman;
Samanta, Sunanda;
Mahapatra, Subhasmita;
Ursal, Kapil Dattatray;
Poddar, Sayan;
Kar, Parimal

Publication type:

Article

Synthesis, biological evaluation, and molecular docking study of xanthene-linked thiosemicarbazones as cholinesterase inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13232, doi. 10.1080/07391102.2023.2274981

By:

Naseem, Saira;
Khan, Samra;
Hussain, Safdar;
Mirza, Muhammad Usman;
Ashraf, Muhammad;
Shafiq, Zahid;
Trant, John F.

Publication type:

Article

The cytotoxic potential of sinapic acid on luminal A breast cancer; a computational and experimental pharmacology approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13216, doi. 10.1080/07391102.2023.2274980

By:

Dwivedi, Prarambh S. R.;
Shastry, C. S.

Publication type:

Article

Elucidating the conformational dynamics of histo-blood group antigens and their interactions with the rotavirus spike protein through computational lens.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13201, doi. 10.1080/07391102.2023.2274979

By:

Poddar, Sayan;
Roy, Rajarshi;
Kar, Parimal

Publication type:

Article

Modeling and monitoring the effects of three partly conserved Ile residues in the dimerization domain of a Mip-like virulence factor from Escherichia coli.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13187, doi. 10.1080/07391102.2023.2274978

By:

Seal, Soham;
Chakraborty, Tushar;
Polley, Soumitra;
Paul, Debarati;
Banerjee, Nilanjan;
Sinha, Debasmita;
Dutta, Anindya;
Chatterjee, Subhrangsu;
Sau, Keya;
Ghosh Dastidar, Shubhra;
Sau, Subrata

Publication type:

Article

A comparative study on penetration mechanisms of drug-loaded carbon and boron nitride nanotubes through biological membranes by steered molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13174, doi. 10.1080/07391102.2023.2274977

By:

Ziaei, Soroush;
Rashtbari, Babak;
Azamat, Jafar;
Erfan-Niya, Hamid

Publication type:

Article

Molecular interactions of cucurbitacins A and B with anaplastic lymphoma kinase for lung cancer treatment.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13165, doi. 10.1080/07391102.2023.2274976

By:

Saeed, Mohd;
Alshammari, Nawaf;
Saeed, Amir;
Ayyed AL-Shammary, Asma;
Alabdallah, Nadiyah M.;
Ahmad, Irfan;
Aqil, Farrukh

Publication type:

Article

Computational identification and exploration of novel FGFR tyrosine kinase inhibitors for the treatment of cholangiocarcinoma.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13153, doi. 10.1080/07391102.2023.2274975

By:

Kaur, Amanpreet;
Mandal, Debasish

Publication type:

Article

Molecular modeling, dynamic simulation, and metabolic reactivity studies of quinazoline derivatives to investigate their anti-angiogenic potential by targeting wild EGFR<sup>wt</sup> and mutant EGFR<sup>T790M</sup> receptor tyrosine kinases.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13130, doi. 10.1080/07391102.2023.2274974

By:

Shah, Altaf Ahmad;
Kumar, Nitish;
Mohinder Singh Bedi, Preet;
Akhtar, Salman

Publication type:

Article

Design and synthesis of 4-aminophenol-1,3,4-oxadiazole derivative potentiates apoptosis by targeting MAP kinase in triple negative breast cancer cells.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13114, doi. 10.1080/07391102.2023.2274973

By:

Dhanalakshmi, Boregowda;
Anil Kumar, Belagal Motatis;
Muddenahalli Srinivasa, Sudhanva;
Vivek, Hamse Kameshwar;
Sennappan, Madhappan;
Rangappa, Shobith;
Srinivasa Murthy, Venkatappan

Publication type:

Article

Design, syntheses, theoretical calculations, MM-GBSA, potential anti-cancer and enzyme activities of novel Schiff base compounds.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13100, doi. 10.1080/07391102.2023.2274972

By:

Yalazan, Halise;
Koç, Damla;
Aydın Kose, Fadime;
Fandaklı, Seda;
Tüzün, Burak;
Akgül, Muhammed İsmail;
Sadeghian, Nastaran;
Taslimi, Parham;
Kantekin, Halit

Publication type:

Article

Rational design of hybrid peptide with high antimicrobial property derived from Melittin and Lasioglossin.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13091, doi. 10.1080/07391102.2023.2274971

By:

Nabizadeh, Somayeh;
Rahbarnia, Leila;
Nowrozi, Jamileh;
Farajnia, Safar;
Hosseini, Farzaneh

Publication type:

Article

Genetic insights into obesity: in silico identification of pathogenic SNPs in MBOAT4 gene and their structural molecular dynamics consequences.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13074, doi. 10.1080/07391102.2023.2274970

By:

Azmi, Muhammad Bilal;
Sehgal, Sheikh Arslan;
Asif, Uzma;
Musani, Sarah;
Abedin, Mariam Farhan Essa;
Suri, Azeema;
Ahmed, Syed Danish Haseen;
Qureshi, Shamim Akhtar

Publication type:

Article

Theoretical aspects of the adsorption of normal and modified base pairs of DNA on graphene models toward DNA sequencing.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13059, doi. 10.1080/07391102.2023.2274969

By:

Radhika, R.;
Shankar, R.

Publication type:

Article

"Cholinergic side Effect-Free anticancer drugs: paving the way for safer and more effective cancer treatment".

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13042, doi. 10.1080/07391102.2023.2274968

By:

Ritu;
Chandra, Prakash;
Das, Asmita

Publication type:

Article

Synthesis, characterization, molecular docking and molecular dynamics simulations of novel 2,5-disubstituted-1,3,4-thiadiazole derivatives as potential cholinesterase/monoamine oxidase dual inhibitors for Alzheimer's disease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13023, doi. 10.1080/07391102.2023.2274967

By:

AL-Sharabi, Amal A.;
Evren, Asaf Evrim;
Sağlık, Begüm Nurpelin;
Yurttaş, Leyla

Publication type:

Article

Network pharmacology and experimental validation for deciphering the action mechanism of Fritillaria cirrhosa D. Don constituents in suppressing breast carcinoma.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 13002, doi. 10.1080/07391102.2023.2274966

By:

Bhat, Basharat Ahmad;
Rashid Mir, Wajahat;
Alkhanani, Mustfa;
Almilaibary, Abdullah;
Mir, Manzoor Ahmad

Publication type:

Article

Inhibitor screening for volume-sensitive LRRC8A chloride channel.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12993, doi. 10.1080/07391102.2023.2274521

By:

Liu, Chao;
Cui, Wenqiang;
Zhu, Kongfu;
Yuan, Shuguang;
Sun, Liang;
Liang, Yujie;
Lu, Jianping;
Li, Da;
Deng, Zhiqin;
Duan, Li;
Zhang, Weiming;
Yu, Xiaohai;
Wang, Daping;
Zhang, Huawei

Publication type:

Article

Targeting caspase pathway by novel N-Me aziridine derivatives for hepatocellular carcinoma drug discovery.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12981, doi. 10.1080/07391102.2023.2274520

By:

Kumar, Pranesh;
Faruqui, Tabrez;
Yadav, Ajay K.;
Chandra, Dinesh;
Verma, Saumya;
Saha, Sudipta;
Jat, Jawahar L.;
Akhter, Yusuf

Publication type:

Article

Structural and functional analysis of a novel galactose-binding lectin derived from Chlorella sorokiniana MW769776.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12970, doi. 10.1080/07391102.2023.2274519

By:

Arekal, Roopashri N.;
J., Savitha;
Kumar, Ashwini;
B. S., Gunashree;
M. S., Divyashree

Publication type:

Article

Diet-induced animal model anti-obesity, phytochemical profiling, and in silico analysis of culinary plant gokhru (Pedalium murex L.) mucilage.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12954, doi. 10.1080/07391102.2023.2274516

By:

Jeyakumar, Palanisamy;
Jasmin Suriya, Arul Raj;
Yolin Angel, Poomany Arul Soundara Rajan;
Mangala Nagasundari, Sivasubbu;
Natarajan, Parathesia Pillai;
Murugan, Kasi

Publication type:

Article

System pharmacology-based determination of the functional components and mechanisms in chronic heart failure treatment: an example of Zhenwu decoction.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12935, doi. 10.1080/07391102.2023.2274515

By:

Huang, Yisheng;
Liu, Qinwen;
Liu, Meiyu;
Xu, Liqian;
Li, Yi;
Chen, Quanlin;
Guan, Daogang;
Xu, Jindong;
Lin, Chunshui;
Wang, Sheng

Publication type:

Article

Identification of apposite antagonist for androgen receptor in prostate cancer: an in silico study of fenugreek compounds.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12918, doi. 10.1080/07391102.2023.2273988

By:

Olugbogi, Ezekiel A.;
Arobadade, Oluwatobiloba A.;
Bodun, Damilola S.;
Omoseeye, Shola D.;
Omirin, Emmanuel S.;
Fapohunda, Oluwaseun;
Ekun, Oluwafemi E.;
Metibemu, Damilohun S.;
Shodehinde, Sidiqat A.;
Saliu, Jamiyu A.;
Omotuyi, Olaposi I.

Publication type:

Article

Water dynamics on the structural properties of some NSAID's with leucine in the picosecond region using time domain spectroscopy.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12900, doi. 10.1080/07391102.2023.2273987

By:

Alwaleedy, Suad;
Kabara, Komal B.;
Karale, Ravikant R.;
Kamble, Savita;
Al-Hamdani, Saeed;
Kumbharkhane, Ashok C.;
Sarode, Arvind V.

Publication type:

Article

The anticancer and anti-inflammatory activity screening of pyridazinone-based analogs against human epidermoid skin cancer with detailed mechanistic analyses.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12885, doi. 10.1080/07391102.2023.2273985

By:

Bershawy, Rana;
Hafez, Hani S.;
El-Sakka, Sahar S.;
Hammad, Ali;
Soliman, Mohammed H.

Publication type:

Article

Computational study on natural molecules targeting β-ketoacyl reductase domain of fatty acid synthase for the identification of selective inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12863, doi. 10.1080/07391102.2023.2273441

By:

Lakshmi Soukya, P. S.;
Sajeli Begum, A.

Publication type:

Article

The multi-protein targeting potential of bioactive syringin in inflammatory diseases: using molecular modelling and in-silico analysis of regulatory elements.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12851, doi. 10.1080/07391102.2023.2273440

By:

Singh, Vipendra Kumar;
Thakur, D. C.;
Rajak, Naina;
Mishra, Anand;
Kumar, Ankur;
Giri, Rajanish;
Garg, Neha

Publication type:

Article

Cheminformatics approach for identification of N-HyMenatPimeMelly as a novel potential ligand against RAS and renal chloride channel.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12836, doi. 10.1080/07391102.2023.2273439

By:

Murad, Hussam;
Rafeeq, Misbahudin

Publication type:

Article

Study of self-assembling properties of HBc-VLP derivatives aided by molecular dynamic simulations from a thermodynamic perspective.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12822, doi. 10.1080/07391102.2023.2273438

By:

Luo, Hong;
Ma, Yanyan;
Ren, Ying;
Li, Zhengjun;
Sheng, Yanan;
Wang, Yingli;
Su, Zhiguo;
Bi, Jingxiu;
Zhang, Songping

Publication type:

Article

Applications of QSAR study in drug design of tubulin binding inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12806, doi. 10.1080/07391102.2023.2273437

By:

Sahu, Sumanta Kumar;
Ojha, Krishna Kumar

Publication type:

Article

α-Amylase and mycobacterium-TB H37Rv antagonistic efficacy of novel pyrazole-coumarin hybrids: an in vitro and in silico investigation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12788, doi. 10.1080/07391102.2023.2273436

By:

Kanjariya, Dilip C.;
Naik, Hem N.;
Sherashiya, Meet J.;
Naliapara, Yogesh T.;
Ahmad, Iqrar;
Patel, Harun;
Rajani, Dhanji;
Jauhari, Smita

Publication type:

Article

Purification and structure elucidation of Penicillium chrysogenum derived antifungal compound with potential anti-Candida property: in silico and in vitro evidence.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12776, doi. 10.1080/07391102.2023.2273435

By:

Khattak, Saeed Ullah;
Iqbal, Zafar;
Lutfullah, Ghosia;
Ahmad, Sajjad;
Alharbi, Metab;
Alasmari, Abdullah F.;
Irfan, Muhammad

Publication type:

Article

The induction of tau aggregation is restricted by sulfamethoxazole and provides new information regarding the use of the drug.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12761, doi. 10.1080/07391102.2023.2273433

By:

Akbari, Vali;
Bahramikia, Seifollah;
Jalalvand, Ali R.;
Mehrabi, Masomeh;
Ezati, Mohammad;
Khodarahmi, Reza

Publication type:

Article

Novel dihydrobenzofuran derivatives: design, synthesis, cytotoxic activity, apoptosis, molecular modelling and DNA binding studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12742, doi. 10.1080/07391102.2023.2273431

By:

Rana, Manish;
Ansari, Imran;
Twala, Charmy;
Khan, Sumbul;
Mandal, Anupam;
Rahisuddin

Publication type:

Article

A DFT study of sulforaphane adsorption on the group III nitrides (B12N12, Al12N12 and Ga12N12) nanocages.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12730, doi. 10.1080/07391102.2023.2272755

By:

Wu, ShiQuan;
Li, Li;
Liang, QiQi;
Gao, HuaXu;
Tang, TianYu;
Tang, YanLin

Publication type:

Article

Rosmarinic acid and its derivative's duel as antitubercular agents: insights from computational prediction to functional response in vitro.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12720, doi. 10.1080/07391102.2023.2272754

By:

Sarkar, Nandan;
Khanal, Pukar;
Rawat, Ravi;
Dey, Yadu Nandan;
Roy, Kuldeep K.

Publication type:

Article

Lead phytochemicals and marine compounds against ceruloplasmin in cancer targeting.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12703, doi. 10.1080/07391102.2023.2272753

By:

Arfin, Saniya;
Agrawal, Kirti;
Maurya, Sujata;
Asthana, Shailendra;
Di Silvestre, Dario;
Kumar, Dhruv

Publication type:

Article

Integrated molecular modeling and dynamics approaches revealed the mechanism of selective inhibition of HDAC6/8.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12689, doi. 10.1080/07391102.2023.2272751

By:

Li, Yaxin;
Liu, Sisi;
Xu, Ximing;
Xu, Jiamin;
Yang, Leifu;
Hu, Liming

Publication type:

Article

Positional difference and Frequency (PdF) based alignment-free technique for genome sequence comparison.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12660, doi. 10.1080/07391102.2023.2272748

By:

Dey, Sudeshna;
Ghosh, Papri;
Das, Subhram

Publication type:

Article

Synthesis, structural and X-ray analysis evaluations and computational studies of newly tetrahydroisoquinoline derivatives as potent against microsomal prostaglandin E synthase 1.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 23, p. 12645, doi. 10.1080/07391102.2023.2272745

By:

Mohamed, Shaaban K.;
Karthikeyan, Subramani;
Khamies, Esraa;
Ahsin, Atazaz;
Bakhite, Etify;
S. Marae, Islam;
I. El-Emary, Talaat;
Mague, Joel T.;
I. Said, Awad;
Al-Salahi, Rashad;
El Bakri, Youness

Publication type:

Article