Works matching IS 13811991 AND DT 2025 AND VI 29 AND IP 2

Results: 50

Stereo-selectivity of enantiomeric inhibitors to ubiquitin-specific protease 7 (USP7) dissected by molecular docking, molecular dynamics simulations, and binding free energy calculations.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1725, doi. 10.1007/s11030-024-10948-z

By:

Zhang, Yusheng;
Dou, Wenwen;
Zhao, Ziqi;
Li, Guozhen;
Li, Chunlong;
Chen, Xiangyu;
Mou, Linkai

Publication type:

Article

Suppressing Mycobacterium tuberculosis virulence and drug resistance by targeting Eis protein through computational drug discovery.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1697, doi. 10.1007/s11030-024-10946-1

By:

Kumar, Geethu S.;
Sahoo, Amaresh Kumar;
Ranjan, Nishant;
Dwivedi, Vivek Dhar;
Agrawal, Sharad

Publication type:

Article

Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculations.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1683, doi. 10.1007/s11030-024-10944-3

By:

Sainimnuan, Supawadee;
Chimprasit, Aunlika;
Hannongbua, Supa;
Saparpakorn, Patchreenart

Publication type:

Article

Novel sulfonyl hydrazide based β-carboline derivatives as potential α-glucosidase inhibitors: design, synthesis, and biological evaluation.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1669, doi. 10.1007/s11030-024-10943-4

By:

Sun, Jinping;
Xiao, Di;
Lang, Ming;
Xu, Xuetao

Publication type:

Article

Synthesis, anti-microbial, and docking studies of functionalized chromenyl phosphonates using ionic liquid catalyst.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1655, doi. 10.1007/s11030-024-10941-6

By:

Bandlapalli, Sowjanya;
Kalla, Reddi Mohan Naidu;
Palakollu, Venkata Narayana;
Kuruvalli, Gouthami;
Reddy, Vaddi Damodara;
Dahlous, Kholood A.;
Lee, Jaewoong

Publication type:

Article

Recent developments in the design of functional derivatives of edaravone and exploration of their antioxidant activities.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1895, doi. 10.1007/s11030-024-10940-7

By:

Mohan, R. Divya;
Kulkarni, Naveen V.

Publication type:

Article

Identification of the potential Pan-CDK antagonists: tracing the path of virtual screening and inhibitory activity on lung cancer cells.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1641, doi. 10.1007/s11030-024-10939-0

By:

Tao, Jia-Hao;
Ruan, Ping-Lang;
Zhang, Jun;
Zhou, Yong;
Guan, Cha-Xiang

Publication type:

Article

Repurposing of FDA-approved drugs against oligomerization domain of dengue virus NS1 protein: a computational approach.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1619, doi. 10.1007/s11030-024-10936-3

By:

Chaudhuri, Dwaipayan;
Ghosh, Medha;
Majumder, Satyabrata;
Giri, Kalyan

Publication type:

Article

Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1589, doi. 10.1007/s11030-024-10935-4

By:

Raen, Reana;
Islam, Muhammad Muinul;
Islam, Redwanul;
Islam, Md. Rabiul;
Jarin, Tanima

Publication type:

Article

Synthesis, characterization and bioactivity of new pyridine-2(H)-one, nicotinonitrile, and furo[2,3-b]pyridine derivatives.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1569, doi. 10.1007/s11030-024-10934-5

By:

Ibrahim, Mohammad M.;
Azmi, Mohamad Nurul;
Alhawarri, Maram B.;
Kamal, Nik Nur Syazni Nik Mohamed;
AbuMahmoud, Hasan

Publication type:

Article

Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1557, doi. 10.1007/s11030-024-10933-6

By:

Wang, Lijiang;
Kulthinee, Supaporn;
Yano, Nahiro;
Wen, Huai;
Zhang, Ling X.;
Saleeba, Zachary S. S. L.;
Jin, Na;
Chen, Ou;
Zhao, Ting C.

Publication type:

Article

From antibiotic to antiviral: computational screening reveals a multi-targeting antibiotic from Streptomyces spp. against Nipah virus fusion proteins.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1541, doi. 10.1007/s11030-024-10932-7

By:

Odchimar, Nyzar Mabeth O.;
Macalalad, Mark Andrian B.;
Orosco, Fredmoore L.

Publication type:

Article

Virtual screening and molecular dynamics simulation of natural compounds as potential inhibitors of serine/threonine kinase 16 for anticancer drug discovery.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1525, doi. 10.1007/s11030-024-10931-8

By:

Al-Fahad, Dhurgham;
Ropón-Palacios, G.;
Omoboyowa, Damilola A.;
Singh, Gagandeep;
Patil, Rajesh B.

Publication type:

Article

Betulin: a novel triterpenoid anti-cancerous agent targeting cervical cancer through epigenetic proteins.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1507, doi. 10.1007/s11030-024-10930-9

By:

Kour, Satbir;
Biswas, Indrani;
Sheoran, Sumit;
Arora, Swati;
Singh, Anjuvan;
Prabhu, Dhamodharan;
Pawar, Smita C.;
Perugu, Shyam;
Vuree, Sugunakar

Publication type:

Article

Green synthesis and cytotoxic activity of functionalized naphthyridine.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1493, doi. 10.1007/s11030-024-10929-2

By:

Soleimani-Amiri, Somayeh;
Hojjati, Mahsa;
Hossaini, Zinatossadat

Publication type:

Article

Pyrazoline Spiro-oxindole tethered 1,2,3-triazole hybrids: Design, synthesis, antimicrobial efficacy and molecular modelling studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1479, doi. 10.1007/s11030-024-10928-3

By:

Bhukal, Akanksha;
Kumar, Vijay;
Raman, Anirudh Pratap Singh;
Kumar, Anil;
Singh, Prashant;
Lal, Kashmiri

Publication type:

Article

Unveiling piperazine-quinoline hybrids as potential multi-target directed anti-Alzheimer's agents: design, synthesis and biological evaluation.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1453, doi. 10.1007/s11030-024-10927-4

By:

Nagani, Afzal;
Shah, Moksh;
Patel, Salman;
Patel, Harnisha;
Parikh, Vruti;
Patel, Ashish;
Patel, Sagar;
Patel, Kirti;
Parmar, Hardik;
Bhimani, Bhargav;
Yadav, Mange Ram

Publication type:

Article

Efficient synthesis and evaluation of therapeutic potential of fluorine containing 2-arylchromen-4-ones.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1427, doi. 10.1007/s11030-024-10925-6

By:

Troshkova, Nadezhda;
Politanskaya, Larisa;
Wang, Jiaying;
Niukalova, Maria;
Khasanov, Shokhrukh;
Esaulkova, Iana;
Zarubaev, Vladimir;
Boltneva, Natalia;
Rudakova, Elena;
Kovaleva, Nadezhda;
Serebryakova, Olga;
Makhaeva, Galina;
Valuisky, Nikita;
Ibragimova, Umida;
Litvinov, Roman;
Babkov, Denis;
Usenov, Kubanych;
Chertenkov, Matvey;
Pokrovsky, Mikhail;
Cheresiz, Sergey

Publication type:

Article

Recent synthetic strategies for N-arylation of pyrrolidines: a potential template for biologically active molecules.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1851, doi. 10.1007/s11030-024-10924-7

By:

Mubashra, Saeeda;
Rafiq, Ayesha;
Aslam, Sana;
Rasool, Nasir;
Ahmad, Matloob

Publication type:

Article

Network pharmacology analysis and molecular mechanism of paeoniflorin and its metabolite in prolactinoma cells.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1415, doi. 10.1007/s11030-024-10923-8

By:

Cao, Min;
Xu, Lun-shan;
Huang, Ping;
Fan, Bin-bin;
Zhang, Yi-hua

Publication type:

Article

Comprehensive approach to in silico identification and in vitro validation of anti-filarial hit molecules targeting the dimer interface of thioredoxin peroxidase 1 in Wuchereria bancrofti: a progress in anti-filariasis drug development.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1393, doi. 10.1007/s11030-024-10922-9

By:

Sureshan, Muthusamy;
Rajamanikandan, Sundarraj;
Saraboji, Kadhirvel

Publication type:

Article

Design, bioactivity and mechanism of N′-phenyl pyridylcarbohydrazides with broad-spectrum antifungal activity.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1375, doi. 10.1007/s11030-024-10919-4

By:

Zhang, Yuhao;
Zhou, Bohang;
Wei, Pengan;
Liu, Le;
Bai, Ruofei;
Wang, Yiwei;
Zhou, Le

Publication type:

Article

Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1353, doi. 10.1007/s11030-024-10918-5

By:

Qiu, Genhong;
Yu, Li;
Jia, Lei;
Cai, Yanfei;
Chen, Yun;
Jin, Jian;
Xu, Lei;
Zhu, Jingyu

Publication type:

Article

Targeting AFP-RARβ complex formation: a potential strategy for treating AFP-positive hepatocellular carcinoma.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1337, doi. 10.1007/s11030-024-10915-8

By:

Banjan, Bhavya;
Vishwakarma, Riya;
Ramakrishnan, Krishnapriya;
Dev, Radul R.;
Kalath, Haritha;
Kumar, Pankaj;
Soman, Sowmya;
Raju, Rajesh;
Revikumar, Amjesh;
Rehman, Niyas;
Abhinand, Chandran S.

Publication type:

Article

Study of multifunctional anti-AD ligands: design, synthesis, X-ray crystal structure and biological evaluation of diosmetin derivatives.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1323, doi. 10.1007/s11030-024-10913-w

By:

Yang, Aihong;
Yi, Xiaoyue;
Zhang, Hongwei;
Chen, Quanzhen;
Shen, Rui;
Kou, Xiaodi

Publication type:

Article

Investigation of cholinesterase and α-glucosidase enzyme activities, and molecular docking and dft studies for 1,2-disubstituted cyclopentane derivatives with phenyl and benzyl units.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1305, doi. 10.1007/s11030-024-10911-y

By:

Artunç, Tekin;
Çetinkaya, Yasin;
Taslimi, Parham;
Menzek, Abdullah

Publication type:

Article

Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1287, doi. 10.1007/s11030-024-10910-z

By:

Rangaswamy, Raghu;
Sneha, Subramaniyan;
Hemavathy, Nagarajan;
Umashankar, Vetrivel;
Jeyakanthan, Jeyaraman

Publication type:

Article

Design, synthesis, in vitro, and in silico study of benzothiazole-based compounds as a potent anti-Alzheimer agent.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1275, doi. 10.1007/s11030-024-10909-6

By:

Jalil, Saquib;
Shabir, Ghulam;
Saeed, Aamer;
Iqbal, Jamshed

Publication type:

Article

Interface-driven structural evolution on diltiazem as novel uPAR inhibitors: from in silico design to in vitro evaluation.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1261, doi. 10.1007/s11030-024-10908-7

By:

Xie, Song;
Zhou, Yang;
Zhu, Hao;
Xu, Xinyi;
Zhang, Han;
Yuan, Cai;
Huang, Mingdong;
Xu, Peng;
Li, Jinyu;
Liu, Yichang

Publication type:

Article

Benzimidazole scaffold as a potent anticancer agent with different mechanisms of action (2016–2023).

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1821, doi. 10.1007/s11030-024-10907-8

By:

Hagar, Fatma Fouad;
Abbas, Samar H.;
Atef, Eman;
Abdelhamid, Dalia;
Abdel‐Aziz, Mohamed

Publication type:

Article

Review of the recent advances of pyrazole derivatives as selective COX-2 inhibitors for treating inflammation.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1789, doi. 10.1007/s11030-024-10906-9

By:

Ghoneim, Mohammed M.;
Abdelgawad, Mohamed A.;
Elkanzi, Nadia A. A.;
Bakr, Rania B.

Publication type:

Article

Analyzing energetics and dynamics of hepatitis C virus polymerase interactions with marine bacterial compounds: a computational study.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1245, doi. 10.1007/s11030-024-10904-x

By:

Alobaida, Ahmed;
Abouzied, Amr S.;
Younes, Kareem M.;
Alzhrani, Rami M.;
Alsaab, Hashem O.;
Huwaimel, Bader

Publication type:

Article

Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1229, doi. 10.1007/s11030-024-10902-z

By:

Bhardwaj, Rima;
Thounaojam, Avinash Singh

Publication type:

Article

Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent carbonic anhydrase inhibitors.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1207, doi. 10.1007/s11030-024-10901-0

By:

Yetek, İrfan;
Mert, Samet;
Tunca, Ekrem;
Bayrakdar, Alpaslan;
Kasımoğulları, Rahmi

Publication type:

Article

In silico and in vitro studies for the identification of small molecular inhibitors from Euphorbia hirta Linn for rheumatoid arthritis: targeting TNF-α-mediated inflammation.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1189, doi. 10.1007/s11030-024-10900-1

By:

Velmurugan, Yogaswaran;
Natarajan, Sathan Raj;
Chakkarapani, Nandhini;
Jayaraman, Selvaraj;
Madhukar, Hemamalini;
Venkatachalam, Rajakannan

Publication type:

Article

Evaluation of methoxyflavones as dengue NS2B–NS3 protease inhibitors: an in silico and in vitro studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1175, doi. 10.1007/s11030-024-10899-5

By:

Mustafa, Nur Farhana;
Cheng, Kian-Kai;
Razali, Siti Aisyah;
Wahab, Habibah A.;
Salin, Nurul Hanim;
Zakaria, Iffah Izzati;
Nadri, Muhammad Helmi

Publication type:

Article

DNA-based nanosized functional ruthenium(II) complex as potential phosphorescent probe to track tumor cells.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1161, doi. 10.1007/s11030-024-10898-6

By:

Wang, Jiacheng;
Gao, Shiqi;
Li, Guohu;
Shi, Jiahui;
Deng, Wenhui;
Wu, Qiong;
Mei, Wenjie

Publication type:

Article

Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1139, doi. 10.1007/s11030-024-10897-7

By:

Riaz, Rabia;
Parveen, Shagufta;
Shafiq, Nusrat;
Ali, Awais;
Rashid, Maryam

Publication type:

Article

Multicomponent synthesis of 3-(1H-indol-3-yl)-2-phenyl-1H-benzo[f]indole-4,9-dione derivatives.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1129, doi. 10.1007/s11030-024-10896-8

By:

Darakshan;
Chaurasia, Ujjain;
Mehar, Aatka;
Parvin, Tasneem

Publication type:

Article

Synthesis and characterization of novel bis(thiosemicarbazone) complexes and investigation of their acetylcholinesterase and glutathione S-transferase activities with in silico and in vitro studies.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1109, doi. 10.1007/s11030-024-10895-9

By:

Donmez, Melike;
Sekerci, Memet;
Adiguzel, Ragip;
Oğuz, Ercan;
Türkan, Fikret;
Yildiko, Umit;
Colak, Naki

Publication type:

Article

Design, synthesis and antiviral activity of indole derivatives containing quinoline moiety.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1091, doi. 10.1007/s11030-024-10894-w

By:

He, Bangcan;
Hu, Yuzhi;
Qin, Yishan;
Zhang, Yufang;
Luo, Xingping;
Wang, Zhenchao;
Xue, Wei

Publication type:

Article

Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1079, doi. 10.1007/s11030-024-10893-x

By:

Xiong, Fei;
Zhang, Yanjun;
Jiao, Jinlong;
Zhu, Yiren;
Mo, Tianlu;
Li, Yeji

Publication type:

Article

FDI-6 inhibits VEGF-B expression in metastatic breast cancer: a combined in vitro and in silico study.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1069, doi. 10.1007/s11030-024-10891-z

By:

Duzgun, Zekeriya;
Korkmaz, Funda Demirtaş;
Akgün, Egemen

Publication type:

Article

Unravelling the molecular mechanistic pathway underlying the anticancer effects of kaempferol in colorectal cancer: a reverse pharmacology network approach.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1049, doi. 10.1007/s11030-024-10890-0

By:

Priyamvada, P.;
Ashok, Gayathri;
Joshi, Tushar;
Anbarasu, Suvitha;
Anbarasu, Anand;
Ramaiah, Sudha

Publication type:

Article

Exploring marine-derived bioactive compounds for dual inhibition of Pseudomonas aeruginosa LpxA and LpxD: integrated bioinformatics and cheminformatics approaches.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1033, doi. 10.1007/s11030-024-10888-8

By:

Alamri, Mubarak A.;
Prinsa;
Kawsar, Sarkar M. A.;
Saha, Supriyo

Publication type:

Article

An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1009, doi. 10.1007/s11030-024-10887-9

By:

Etikyala, Umadevi;
Reddyrajula, Rajkumar;
Vani, T.;
Kuchana, Vinutha;
Dalimba, Udayakumar;
Manga, Vijjulatha

Publication type:

Article

Designing a novel drug–drug conjugate as a prodrug for breast cancer therapy: in silico insights.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 991, doi. 10.1007/s11030-024-10886-w

By:

Muthumanickam, Sankar;
Ramachandran, Balajee;
Jeyakanthan, Jeyaraman;
Jegatheswaran, Sonamuthu;
Pandi, Boomi

Publication type:

Article

One pot multi-component synthesis of novel functionalized pyrazolo furan-2(5H)-one derivatives: in vitro, DFT, molecular docking, and pharmacophore studies, as coronavirus inhibitors.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 965, doi. 10.1007/s11030-024-10885-x

By:

Elsisi, Doaa M.;
Mohamed, Ashraf M.;
Seadawy, Mohamed G.;
Ahmed, Aya;
Abou-Amra, Eman S.

Publication type:

Article

Elevating pyrrole derivative synthesis: a three-component revolution.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1761, doi. 10.1007/s11030-024-10884-y

By:

Kumar S., Lokesh;
Servesh, Anushka;
Chundattu, Sony J.;
Tabassum, Sumaiya;
Govindaraju, Santhosh

Publication type:

Article

A survey of isatin hybrids and their biological properties.

Published in:

Molecular Diversity, 2025, v. 29, n. 2, p. 1737, doi. 10.1007/s11030-024-10883-z

By:

Shu, Vanessa Asoh;
Eni, Donatus Bekindaka;
Ntie-Kang, Fidele

Publication type:

Article