Works matching IS 13811991 AND DT 2025 AND VI 29 AND IP 1

Results: 50

Investigating the potent TOPO IIα inhibitors in breast cancer through the study of computational drug discovery research approaches.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 655, doi. 10.1007/s11030-024-10882-0

By:

Paul, Priyanka;
Iftehimul, Md.;
Dey, Dipta;
Mia, Md. Abdur Rashid;
Al-Khafaji, Khattab;
Pal, Bidu;
Biswas, Partha;
Mandal, Manoj;
Hasan, Md. Nazmul

Publication type:

Article

Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 639, doi. 10.1007/s11030-024-10881-1

By:

Yang, Longhua;
Zhao, Huijian;
Yuan, Fanru;
Chen, Mengguo;
Ma, Nannan;
Yin, Zhili;
Liu, Hongmin;
Guo, Yong

Publication type:

Article

Computational identification of potential bioactive compounds from Triphala against alcoholic liver injury by targeting alcohol dehydrogenase.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 623, doi. 10.1007/s11030-024-10879-9

By:

Banjan, Bhavya;
Raju, Rajesh;
Keshava Prasad, Thottethodi Subrahmanya;
Abhinand, Chandran S.

Publication type:

Article

L-proline H2SO4 catalyzed synthesis of novel coumarin-based spiroindolino-3,4-dihydropyrimidin-2(1H)-ones: in vitro cytotoxic assay and molecular docking study.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 607, doi. 10.1007/s11030-024-10878-w

By:

Mezhubeinuo;
Mohanta, Rahul;
Bordoloi, Hemanta;
Verma, Akalesh Kumar;
Bez, Ghanashyam

Publication type:

Article

Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 591, doi. 10.1007/s11030-024-10877-x

By:

Wang, Xiangjin;
Wu, Lijiao;
Yu, Maobin;
Wang, Hao;
He, Langyu;
Hu, Yilang;
Li, Zhaosen;
Zheng, Yuqin;
Peng, Bo

Publication type:

Article

Investigation into in silico and in vitro approaches for inhibitors targeting MCM10 in Leishmania donovani: a comprehensive study.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 575, doi. 10.1007/s11030-024-10876-y

By:

Saha, Satabdi;
Sharma, Anupama;
Bhowmik, Deep;
Kumar, Diwakar

Publication type:

Article

Sinefungin analogs targeting VP39 methyltransferase as potential anti-monkeypox therapeutics: a multi-step computational approach.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 561, doi. 10.1007/s11030-024-10875-z

By:

Abouzied, Amr S.;
Huwaimel, Bader;
Alqarni, Saad;
Younes, Kareem M.;
Alshammari, Rakan E.;
Alshammari, Abdulkarim H.;
Algharbi, Wadaah F.;
Elkashlan, Akram M.

Publication type:

Article

Innovative cascade reaction for 2H-indazole derivative synthesis.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 551, doi. 10.1007/s11030-024-10874-0

By:

Choudhary, Annu;
Patel, Rohit;
Goswami, Dweipayan;
Chikhalia, Kishor H.

Publication type:

Article

Design, synthesis and bioactivity evaluation of novel monomethyl auristatin F analogues.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 535, doi. 10.1007/s11030-024-10873-1

By:

Yang, Lisheng;
Li, Xinglin;
Zhao, Lei;
Hu, Wenhao;
Qian, Yu

Publication type:

Article

An efficient methodological approach for synthesis of selenopyridines: generation, reactions, anticancer activity, EGFR inhibitory activity and molecular docking studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 519, doi. 10.1007/s11030-024-10872-2

By:

Hussein, Bahgat R. M.;
El-Saghier, Sham M. M.;
Allam, Rasha M.;
Mohamed, Mamdouh F. A.;
Amer, Amer A.

Publication type:

Article

Identification and targeting of metastatic biomarkers for hepatocellular carcinoma therapeutics using small molecules library of curcumin analogues.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 503, doi. 10.1007/s11030-024-10871-3

By:

Gupta, Ayushi;
Choudhary, Princy;
Singh, Sangeeta

Publication type:

Article

Anticancer potential and structure activity studies of purine and pyrimidine derivatives: an updated review.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 817, doi. 10.1007/s11030-024-10870-4

By:

Manna, Tanushree;
Maji, Sumit;
Maity, Mousumi;
Debnath, Biplab;
Panda, Shambo;
Khan, Shah Alam;
Nath, Rajarshi;
Akhtar, Md Jawaid

Publication type:

Article

Scaffolds imparting anthelmintic activity: recent advancements and SAR studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 783, doi. 10.1007/s11030-024-10869-x

By:

Kumar, Pawan;
Bhatia, Rohit;
Rangra, Naresh Kumar

Publication type:

Article

Reactivity of amino acids and short peptide sequences: identifying bioactive compounds via DFT calculations.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 489, doi. 10.1007/s11030-024-10868-y

By:

Oliveira, Daiane F.;
Coleone, Alex P.;
Lima, Filipe C. D. A.;
Batagin-Neto, Augusto

Publication type:

Article

Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 471, doi. 10.1007/s11030-024-10867-z

By:

Alzahrani, Abdullah Yahya Abdullah;
Aboelez, Moustafa O.;
Kamel, Moumen S.;
Selim, Heba Mohammed Refat M.;
Alsaggaf, Azhaar T.;
Hamd, Mohammed A. El;
El-Remaily, Mahmoud Abd El Aleem Ali Ali

Publication type:

Article

Development of novel nitric oxide production inhibitors based on the 7H-pyrrolo[2,3-d]pyrimidine scaffold.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 457, doi. 10.1007/s11030-024-10866-0

By:

Zhang, Jie;
Xie, Xin;
Qin, Tingsheng;
Yao, Hualiang;
Ling, Zhen;
Deng, Fengyuan;
Yue, Xiaoyang;
He, Linhong

Publication type:

Article

An insight for the inhibition of anxiolytic and anti-convulsant effects in zebrafish using the curcumins via exploring molecular docking and molecular dynamics simulations.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 439, doi. 10.1007/s11030-024-10865-1

By:

Massey, Iona;
Yadav, Sandeep;
Kumar, Durgesh;
Maharia, Ram Swaroop;
Kumari, Kamlesh;
Singh, Prashant

Publication type:

Article

Application of 18β-glycyrrhetinic acid in the structural modification of natural products: a review.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 739, doi. 10.1007/s11030-024-10864-2

By:

Li, Wan-Xin;
Lu, Ye-Fang;
Wang, Fei;
Ai, Bing;
Jin, Sheng-Bo;
Li, Siqi;
Xu, Guang-Hua;
Jin, Cheng-Hua

Publication type:

Article

Design, synthesis, and antitumor activity evaluation of BF3-o, m, p-phenylenediamine bridged with pyrimidine-indole BF3 adduction derivatives.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 425, doi. 10.1007/s11030-024-10863-3

By:

Zhou, Meng;
Duan, Xiujie;
Jin, Tao;
Feng, Xibing;
Liu, Ying;
Wang, Shuo;
Feng, Jiankang;
Zhang, Mengtong;
Chai, Tiantian;
Mao, Boneng;
Shao, Shihe;
Jin, Guofan

Publication type:

Article

Quinolone scaffolds as potential drug candidates against infectious microbes: a review.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 711, doi. 10.1007/s11030-024-10862-4

By:

Sharma, Vishal;
Das, Rina;
Mehta, Dinesh Kumar;
Sharma, Diksha;
Aman, Shahbaz;
Khan, M. U.

Publication type:

Article

Reaction strategies for the meta-selective functionalization of pyridine through dearomatization.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 849, doi. 10.1007/s11030-024-10861-5

By:

Lei, Jie;
Xu, Zhi-Gang

Publication type:

Article

Design, synthesis, and evaluation of thiazolecarboxamide derivatives as stimulator of interferon gene inhibitors.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 397, doi. 10.1007/s11030-024-10860-6

By:

Jin, Zechen;
Zhang, Yan;
Luo, Xin;
Geng, Meiyu;
Duan, Wenhu;
Xie, Zuoquan;
Zhang, Hefeng

Publication type:

Article

Development of novel 9H-carbazole-4H-chromene hybrids as dual cholinesterase inhibitors for the treatment of Alzheimer's disease.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 379, doi. 10.1007/s11030-024-10859-z

By:

Sharon, Nissi;
Ugale, Vinod G.;
Padmaja, Pannala;
Lokwani, Deepak;
Salunkhe, Chandradeep;
Shete, Padmaja;
Reddy, Pedavenkatagari Narayana;
Kulkarni, Prasad P.

Publication type:

Article

An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 899, doi. 10.1007/s11030-024-10858-0

By:

Raman, Anirudh Pratap Singh;
Aslam, Mohd.;
Awasthi, Amardeep;
Ansari, Anas;
Jain, Pallavi;
Lal, Kashmiri;
Bahadur, Indra;
Singh, Prashant;
Kumari, Kamlesh

Publication type:

Article

Synthesis of cis-(8b,14a)-hexahydro-14H-dibenzo[f,h]oxazolo[3,2-b]isoquinolin-14-ones via photo cascade reaction.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 367, doi. 10.1007/s11030-024-10857-1

By:

Sui, Jingzhi;
He, Yun;
Wang, Ding;
Wang, Tao;
Ren, Kexin;
Liang, Yong;
Zhang, Zunting

Publication type:

Article

Discovery of a novel DYRK1A inhibitor with neuroprotective activity by virtual screening and in vitro biological evaluation.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 337, doi. 10.1007/s11030-024-10856-2

By:

Si, Xinxin;
Qian, Chenliang;
Qiu, Nianzhuang;
Wang, Yaling;
Yao, Mingli;
Wang, Hao;
Zhang, Xuehui;
Xia, Jie

Publication type:

Article

Argonaute protein assisted drug discovery for miRNA-181c-5p and target gene ATM translation repression: a computational approach.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 351, doi. 10.1007/s11030-024-10855-3

By:

Tak, Harshita;
Anirudh, Jivanage;
Chattopadhyay, Arpan;
Naick, B. Hemanth

Publication type:

Article

The potential molecular markers of inflammatory response in KOA with AD based on single-cell transcriptome sequencing analysis and identification of ligands by virtual screening.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 319, doi. 10.1007/s11030-024-10854-4

By:

Wu, Yufeng;
Chen, Weijian;
Jian, Junde;
Liu, Weinian;
Wang, Haibin;
Gao, Dawei;
Liu, Wengang

Publication type:

Article

A Green one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF4: their in vitro and in silico anti-TB studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 303, doi. 10.1007/s11030-024-10853-5

By:

Rukyanaik, V.;
Gamidi, Rama Krishna;
Kumari, Jyothi;
Sriram, Dharmarajan;
Basavoju, Srinivas

Publication type:

Article

Asymmetric synthesis of spiro[4H-chromene-3,3′-oxindoles] via a squaramide-organocatalytic three-component cascade Knoevenagel/Michael/cyclization sequence.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 293, doi. 10.1007/s11030-024-10852-6

By:

Wang, Liming;
Mu, Hongwen;
Sun, Yuhong;
Jin, Ying;
Zhang, Wei

Publication type:

Article

Different receptor models show differences in ligand binding strength and location: a computational drug screening for the tick-borne encephalitis virus.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 281, doi. 10.1007/s11030-024-10850-8

By:

Finke, Felicitas;
Hungerland, Jonathan;
Solov'yov, Ilia A.;
Schuhmann, Fabian

Publication type:

Article

Design, synthesis and systemic acquired resistance of 2-benzothiadiazolylquinoline-4-carboxamides by COI1 based virtual screening.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 269, doi. 10.1007/s11030-024-10849-1

By:

Liu, Xiaoyu;
Yang, Hongwei;
Sun, Yaru;
Huang, Yuting;
Hong, Shuang;
Yuan, Haolin;
Gao, Wei;
Tang, Liangfu;
Fan, Zhijin

Publication type:

Article

Rational design, synthesis, and antimicrobial evaluation of novel 1,2,4-trizaole-substituted 1,3,4-oxadiazole derivatives with a dual thioether moiety.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 255, doi. 10.1007/s11030-024-10848-2

By:

Fei, Qiang;
Liu, Chunyi;
Luo, Yanbi;
Chen, Haijiang;
Ma, Fengwei;
Xu, Su;
Wu, Wenneng

Publication type:

Article

Unraveling the anti-breast cancer activity of Cimicifugae rhizoma using biological network pathways and molecular dynamics simulation.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 241, doi. 10.1007/s11030-024-10847-3

By:

Sinha, Prashasti;
Yadav, Anil Kumar

Publication type:

Article

Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 215, doi. 10.1007/s11030-024-10846-4

By:

Yasmeen, Nusrath;
Chaudhary, Anis Ahmad;
Khan, Salauddin;
Ayyar, Priya Vijay;
Lakhawat, Sudarshan S.;
Sharma, Pushpender K.;
Kumar, Vikram

Publication type:

Article

Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 195, doi. 10.1007/s11030-024-10844-6

By:

Li, Huimin;
Yu, Jia;
Yu, Gang;
Cheng, Sha;
Wu, Hui;
Wei, Jiaomei;
You, Chang;
Liu, Kun;
Wang, Menghan;
Meng, Xueling;
Xu, Guangcan;
Luo, Heng;
Xu, Bixue

Publication type:

Article

Antiviral activity evaluation and action mechanism of chalcone derivatives containing phenoxypyridine.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 695, doi. 10.1007/s11030-024-10843-7

By:

Mao, Piao;
Xing, Li;
He, Bangcan;
Deng, Tianyu;
Qin, Yishan;
Hu, Yuzhi;
An, Youshan;
Xue, Wei

Publication type:

Article

Synthetic account on indoles and their analogues as potential anti-plasmodial agents.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 871, doi. 10.1007/s11030-024-10842-8

By:

Dhameliya, Tejas M.;
Vekariya, Drashtiben D.;
Bhatt, Pooja R.;
Kachroo, Tarun;
Virani, Kumkum D.;
Patel, Khushi R.;
Bhatt, Shelly;
Dholakia, Sandip P.

Publication type:

Article

Rational design, synthesis, biological evaluation, and molecular modeling of novel naphthamide derivatives possessing potent, reversible, and competitive inhibitory mode of action over human monoamine oxidase.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 179, doi. 10.1007/s11030-024-10841-9

By:

Elkamhawy, Ahmed;
Oh, Jong Min;
Kim, Minkyoung;
El-Halaby, Lamiaa O.;
Abdellattif, Magda H.;
Al-Karmalawy, Ahmed A.;
Kim, Hoon;
Lee, Kyeong

Publication type:

Article

Design, synthesis and biological evaluation of 5H-[1,2,4]triazino[5,6-b]indole derivatives bearing a pyridinocycloalkyl moiety as iron chelators.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 163, doi. 10.1007/s11030-024-10840-w

By:

Li, He;
Gao, Yali;
Ni, Xin;
Xiong, Yizu;
Zhang, Peixi;
Liu, Han;
Wu, Xingye;
Tong, Dandan;
Wang, Cuifang;
Ma, Junjie

Publication type:

Article

In silico study to identify novel NEK7 inhibitors from natural sources by a combination strategy.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 139, doi. 10.1007/s11030-024-10838-4

By:

Zhang, Heng;
Lu, Chenhong;
Yao, Qilong;
Jiao, Qingcai

Publication type:

Article

Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 117, doi. 10.1007/s11030-024-10837-5

By:

Lanka, Goverdhan;
Banerjee, Suvankar;
Adhikari, Nilanjan;
Ghosh, Balaram

Publication type:

Article

Design, synthesis and herbicidal activity of novel cyclohexanedione derivations containing pyrazole and pyridine groups as potential HPPD inhibitors.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 103, doi. 10.1007/s11030-024-10836-6

By:

Hou, Shuai-Tao;
Han, Ling;
Li, Wen-Rui;
Dai, Guang-Yu;
Liu, Yu;
Lu, Ai-Min;
Yang, Chun-Long;
Chen, Min

Publication type:

Article

Repurposing of drugs targeting heparan sulphate binding site of dengue virus envelope protein: an in silico competitive binding study.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 87, doi. 10.1007/s11030-024-10834-8

By:

Chaudhuri, Dwaipayan;
Majumder, Satyabrata;
Giri, Kalyan

Publication type:

Article

In vitro anticancer study of novel curcumin derivatives via targeting PI3K/Akt/p53 signaling pathway.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 73, doi. 10.1007/s11030-024-10833-9

By:

Zhou, Huixian;
Wu, Zhiwen;
Zhang, Yannan;
Yu, Zikai;
Nie, Zhengyang;
Fan, Jinbiao;
Zhu, Zuchang;
Chen, Fenglian;
Wang, Tao

Publication type:

Article

Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 61, doi. 10.1007/s11030-024-10832-w

By:

Besli, Nail;
Bulut, Halil İbrahim;
Onaran, İlhan;
Carmena-Bargueño, Miguel;
Pérez-Sánchez, Horacio

Publication type:

Article

Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 43, doi. 10.1007/s11030-024-10831-x

By:

Hosseini Nasab, Narges;
Raza, Hussain;
Eom, Young Seok;
Shah, Fahad Hassan;
Kwak, Jae-Hwan;
Kim, Song Ja

Publication type:

Article

Design and synthesis of new quinazolinone derivatives: investigation of antimicrobial and biofilm inhibition effects.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 21, doi. 10.1007/s11030-024-10830-y

By:

Hassan, Rasha Mohamed;
Yehia, Heba;
El-Behairy, Mohammed F.;
El-Azzouny, Aida Abdel-Sattar;
Aboul-Enein, Mohamed Nabil

Publication type:

Article

Network pharmacology combined with molecular docking and dynamics to assess the synergism of esculetin and phloretin against acute kidney injury-diabetes comorbidity.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 1, doi. 10.1007/s11030-024-10829-5

By:

Dagar, Neha;
Jadhav, Hemant R.;
Gaikwad, Anil Bhanudas

Publication type:

Article

Structure-based inhibition of acetylcholinesterase and butyrylcholinesterase with 2-Aryl-6-carboxamide benzoxazole derivatives: synthesis, enzymatic assay, and in silico studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 1, p. 671, doi. 10.1007/s11030-024-10828-6

By:

Kuzu, Burak;
Alagoz, M. Abdullah;
Demir, Yeliz;
Gulcin, Ilhami;
Burmaoglu, Serdar;
Algul, Oztekin

Publication type:

Article